Pub Date : 2024-04-01DOI: 10.1107/S2414314624003390
Raudhatul Nadhirah Awang Adam , Natasha Ann Keasberry , Malai Haniti Sheikh Abdul Hamid , S. Bernès (Editor)
The title complex exhibits a distorted octahedral geometry about the metal centre, which coordinates two tridentate ligands that are perpendicular to each other.
In the title compound, [Ni(C13H13N4S)2]·0.33CH3OH·0.67H2O, the NiII atom is coordinated by two tridentate quinoline-2-carboxaldehyde 4-ethylthiosemicarbazonate ligands in a distorted octahedral shape. At 100 K, the crystal symmetry is monoclinic (space group P21/n). A mixture of water and methanol crystallizes with the title complex, and one of the ethyl groups in the coordinating ligands is disordered over two positions, with an occupancy ratio of 58:42. There is intermolecular hydrogen bonding between the solvent molecules and the amine and thiolate groups in the ligands. No other significant interactions are present in the crystal packing.
在标题化合物[Ni(C13H13N4S)2]-0.33CH3OH-0.67H2O 中,NiII 原子由两个三叉喹啉-2-甲醛 4-乙硫半碳氮配体配位,呈扭曲的八面体形状。在 100 K 时,晶体对称性为单斜(空间群 P21/n)。水和甲醇的混合物与标题复合物一起结晶,配位配体中的一个乙基在两个位置上无序排列,占据比为 58:42。溶剂分子与配位体中的胺和硫代酸酯基团之间存在分子间氢键作用。晶体结构中没有其他重要的相互作用。
{"title":"mer-Bis(quinoline-2-carboxaldehyde 4-ethylthiosemicarbazonato)nickel(II) methanol 0.33-solvate 0.67-hydrate","authors":"Raudhatul Nadhirah Awang Adam , Natasha Ann Keasberry , Malai Haniti Sheikh Abdul Hamid , S. Bernès (Editor)","doi":"10.1107/S2414314624003390","DOIUrl":"10.1107/S2414314624003390","url":null,"abstract":"<div><p>The title complex exhibits a distorted octahedral geometry about the metal centre, which coordinates two tridentate ligands that are perpendicular to each other.</p></div><div><p>In the title compound, [Ni(C<sub>13</sub>H<sub>13</sub>N<sub>4</sub>S)<sub>2</sub>]·0.33CH<sub>3</sub>OH·0.67H<sub>2</sub>O, the Ni<sup>II</sup> atom is coordinated by two tridentate quinoline-2-carboxaldehyde 4-ethylthiosemicarbazonate ligands in a distorted octahedral shape. At 100 K, the crystal symmetry is monoclinic (space group <em>P</em>2<sub>1</sub>/<em>n</em>). A mixture of water and methanol crystallizes with the title complex, and one of the ethyl groups in the coordinating ligands is disordered over two positions, with an occupancy ratio of 58:42. There is intermolecular hydrogen bonding between the solvent molecules and the amine and thiolate groups in the ligands. No other significant interactions are present in the crystal packing. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (299KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span> </p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11074544/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140892055","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-04-01DOI: 10.1107/S241431462400302X
Runa Shimazaki , Masaaki Sadakiyo , E. R. T. Tiekink (Editor)
The crystal structure of a new ethidium salt has been determined. Two ethidium cations self-associate to form a dimer through π–π interactions.
In the title salt solvate (systematic name: 8-amino-5-ethyl-6-phenylphenanthridin-5-ium benzoate methanol monosolvate), C21H20N3+·C6H5CO2−·CH3OH, two ethidium cations, C21H20N3+, dimerize about a twofold axis through π–π interactions [inter-centroid separation = 3.6137 (4) Å]. The benzoate anions are connected through hydrogen bonding with the –NH2 groups of the ethidium cations and the –OH group of the MeOH molecule. The MeOH molecule also accepts a hydrogen bond from the –NH2 group of the ethidium cation. The result is a one-dimensional hydrogen-bonded chain along the b-axis direction.
{"title":"Ethidium benzoate methanol monosolvate","authors":"Runa Shimazaki , Masaaki Sadakiyo , E. R. T. Tiekink (Editor)","doi":"10.1107/S241431462400302X","DOIUrl":"10.1107/S241431462400302X","url":null,"abstract":"<div><p>The crystal structure of a new ethidium salt has been determined. Two ethidium cations self-associate to form a dimer through π–π interactions.</p></div><div><p>In the title salt solvate (systematic name: 8-amino-5-ethyl-6-phenylphenanthridin-5-ium benzoate methanol monosolvate), C<sub>21</sub>H<sub>20</sub>N<sub>3</sub> <sup>+</sup>·C<sub>6</sub>H<sub>5</sub>CO<sub>2</sub> <sup>−</sup>·CH<sub>3</sub>OH, two ethidium cations, C<sub>21</sub>H<sub>20</sub>N<sub>3</sub> <sup>+</sup>, dimerize about a twofold axis through π–π interactions [inter-centroid separation = 3.6137 (4) Å]. The benzoate anions are connected through hydrogen bonding with the –NH<sub>2</sub> groups of the ethidium cations and the –OH group of the MeOH molecule. The MeOH molecule also accepts a hydrogen bond from the –NH<sub>2</sub> group of the ethidium cation. The result is a one-dimensional hydrogen-bonded chain along the <em>b-</em>axis direction. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (225KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span> </p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140686818","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-04-01DOI: 10.1107/S2414314624003584
Tomohiro Minagawa , Masaaki Sadakiyo , I. Brito (Editor)
The π-conjugated planar title molecules are assembled through C—H⋯π interactions between neighboring molecules, resulting in stacking along the c-axis.
The title compound, C22H24N2O2, crystallizes in space group P21/n. The molecular structure is almost planar except for a tilt of the phenyl rings. The allyl groups on both ends exhibit the trans-form and the connected N atoms show sp2 character. The molecules are stacked and assembled along the c-axis direction by C—H⋯π interactions.
标题化合物 C22H24N2O2 结晶于空间群 P21/n。除了苯基环倾斜外,其分子结构几乎是平面的。两端的烯丙基呈现反式,相连的 N 原子呈现 sp 2 特性。分子结构通过 C-H⋯π 相互作用沿 c 轴方向堆叠和组装。
{"title":"(2E,2′E)-1,1′-([1,1′-Biphenyl]-4,4′-diyl)bis[3-(dimethylamino)prop-2-en-1-one]","authors":"Tomohiro Minagawa , Masaaki Sadakiyo , I. Brito (Editor)","doi":"10.1107/S2414314624003584","DOIUrl":"10.1107/S2414314624003584","url":null,"abstract":"<div><p>The π-conjugated planar title molecules are assembled through C—H⋯π interactions between neighboring molecules, resulting in stacking along the <em>c</em>-axis.</p></div><div><p>The title compound, C<sub>22</sub>H<sub>24</sub>N<sub>2</sub>O<sub>2</sub>, crystallizes in space group <em>P</em>2<sub>1</sub>/<em>n</em>. The molecular structure is almost planar except for a tilt of the phenyl rings. The allyl groups on both ends exhibit the <em>trans</em>-form and the connected N atoms show <em>sp</em> <sup>2</sup> character. The molecules are stacked and assembled along the <em>c</em>-axis direction by C—H⋯π interactions. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (167KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span> </p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11074548/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140892111","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-04-01DOI: 10.1107/S2414314624003699
Shu Hashimoto , Shintaro Miki , Tsunehisa Okuno , W. T. A. Harrison (Editor)
The cation of the title hydrated salt is a diazaborinane featuring substitution at 1, 2, and 3 positions in the nitrogen–boron six-membered heterocycle. In the crystal, the cations stack along [100] in an alternating head-to-tail manner, while the iodide ion and water molecule form one-dimensional hydrogen-bonded chains beside the cation stack. The cation stacks and I−–water chains are crosslinked by N—H⋯I and N—H⋯O hydrogen bonds.
The cation of the title hydrated salt, C17H17BN3+·I−·H2O, is a diazaborinane featuring substitution at the 1, 2, and 3 positions in the nitrogen–boron six-membered heterocycle. The cation is approximately planar with a dihedral angle between the pyridyl ring and the diazaborinane ring system of 5.40 (5)°. In the crystal, the cations stack along [100] in an alternating head-to-tail manner, while the iodide ion and water molecule form one-dimensional hydrogen-bonded chains beside the cation stack. The cation stacks and I−–water chains are crosslinked by N—H⋯I and N—H⋯O hydrogen bonds.
{"title":"4-(1H-2,3-Dihydronaphtho[1,8-de][1,3,2]diazaborinin-2-yl)-1-ethylpyridin-1-ium iodide monohydrate","authors":"Shu Hashimoto , Shintaro Miki , Tsunehisa Okuno , W. T. A. Harrison (Editor)","doi":"10.1107/S2414314624003699","DOIUrl":"10.1107/S2414314624003699","url":null,"abstract":"<div><p>The cation of the title hydrated salt is a diazaborinane featuring substitution at 1, 2, and 3 positions in the nitrogen–boron six-membered heterocycle. In the crystal, the cations stack along [100] in an alternating head-to-tail manner, while the iodide ion and water molecule form one-dimensional hydrogen-bonded chains beside the cation stack. The cation stacks and I<sup>−</sup>–water chains are crosslinked by N—H⋯I and N—H⋯O hydrogen bonds.</p></div><div><p>The cation of the title hydrated salt, C<sub>17</sub>H<sub>17</sub>BN<sub>3</sub> <sup>+</sup>·I<sup>−</sup>·H<sub>2</sub>O, is a diazaborinane featuring substitution at the 1, 2, and 3 positions in the nitrogen–boron six-membered heterocycle. The cation is approximately planar with a dihedral angle between the pyridyl ring and the diazaborinane ring system of 5.40 (5)°. In the crystal, the cations stack along [100] in an alternating head-to-tail manner, while the iodide ion and water molecule form one-dimensional hydrogen-bonded chains beside the cation stack. The cation stacks and I<sup>−</sup>–water chains are crosslinked by N—H⋯I and N—H⋯O hydrogen bonds. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (191KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span> </p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11074538/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140892270","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-04-01DOI: 10.1107/S2414314624003468
Florian Meurer , Michael Bodensteiner , Iliyan Kolev , M. Weil (Editor)
The crystal structure model of germacrone type II determined from single-crystal X-ray data is compared with that of a previous synchrotron X-ray powder study
The extraction and purification procedures, crystallization and crystal structure refinement (single-crystal X-ray data) of germacrone type II, C15H22O, are presented. The structural results are compared with a previous powder X-ray synchrotron study [Kaduk et al. (2022#). Powder Diffr.37, 98–104], revealing significant improvements in terms of accuracy and precision. Hirshfeld atom refinement (HAR), as well as Hirshfeld surface analysis, give insight into the intermolecular interactions of germacrone type II.
本文介绍了 C15H22O 型胚芽鞘氨醇 II 的提取和纯化过程、结晶和晶体结构(单晶 X 射线数据)的完善。结构结果与之前的粉末 X 射线同步研究[Kaduk 等人 (2022 ▸). Powder Diffr. 37, 98-104]进行了比较,发现在准确性和精确度方面都有显著提高。Hirshfeld 原子细化 (HAR) 以及 Hirshfeld 表面分析深入揭示了胚芽鞘 II 型分子间的相互作用。
{"title":"Redetermination of germacrone type II based on single-crystal X-ray data","authors":"Florian Meurer , Michael Bodensteiner , Iliyan Kolev , M. Weil (Editor)","doi":"10.1107/S2414314624003468","DOIUrl":"10.1107/S2414314624003468","url":null,"abstract":"<div><p>The crystal structure model of germacrone type II determined from single-crystal X-ray data is compared with that of a previous synchrotron X-ray powder study</p></div><div><p>The extraction and purification procedures, crystallization and crystal structure refinement (single-crystal X-ray data) of germacrone type II, C<sub>15</sub>H<sub>22</sub>O, are presented. The structural results are compared with a previous powder X-ray synchrotron study [Kaduk <em>et al.</em> (2022<span>#</span>). <em>Powder Diffr.</em> <strong>37</strong>, 98–104], revealing significant improvements in terms of accuracy and precision. Hirshfeld atom refinement (HAR), as well as Hirshfeld surface analysis, give insight into the intermolecular interactions of germacrone type II. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (238KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span> </p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11074539/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140892413","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-03-01DOI: 10.1107/S2414314624002220
María del Consuelo Mendoza Herrera , Mario Sampedro Cruz , Lydia María Pérez Díaz , José Antonio Rivera Márquez , Laura Orea Flores , Sylvain Bernès , W. T. A. Harrison (Editor)
The chiral title compound forms supramolecular chains, through N—H⋯O hydrogen bonds between the amide and carboxylate groups.
The title molecule, C12H15NO5, is a methyl carbamate derivative obtained by reacting (R)-2-phenylglycinol and methyl chloroformate, with calcium hydroxide as heterogeneous catalyst. Supramolecular chains are formed in the [100] direction, based on N—H⋯O hydrogen bonds between the amide and carboxylate groups. These chains weakly interact in the crystal, and the phenyl rings do not display significant π–π interactions.
{"title":"Methyl N-{(1R)-2-[(methoxycarbonyl)oxy]-1-phenylethyl}carbamate","authors":"María del Consuelo Mendoza Herrera , Mario Sampedro Cruz , Lydia María Pérez Díaz , José Antonio Rivera Márquez , Laura Orea Flores , Sylvain Bernès , W. T. A. Harrison (Editor)","doi":"10.1107/S2414314624002220","DOIUrl":"10.1107/S2414314624002220","url":null,"abstract":"<div><p>The chiral title compound forms supramolecular chains, through N—H⋯O hydrogen bonds between the amide and carboxylate groups.</p></div><div><p>The title molecule, C<sub>12</sub>H<sub>15</sub>NO<sub>5</sub>, is a methyl carbamate derivative obtained by reacting (<em>R</em>)-2-phenylglycinol and methyl chloroformate, with calcium hydroxide as heterogeneous catalyst. Supramolecular chains are formed in the [100] direction, based on N—H⋯O hydrogen bonds between the amide and carboxylate groups. These chains weakly interact in the crystal, and the phenyl rings do not display significant π–π interactions. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (214KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span> </p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140223552","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-03-01DOI: 10.1107/S2414314624001974
Jingxi Li , Sihui Long , W. T. A. Harrison (Editor)
There are two crystallographically independent molecules in the asymmetric unit of the title compound, which are linked by pairwise O—H⋯O hydrogen bonds.
The title compound, C13H10FNO2, was obtained by the reaction of 2-bromo-4-fluorobenzoic acid with aniline. There are two independent molecules, A and B, in the asymmetric unit, with slight conformational differences: the dihedral angles between the aromatic rings are 55.63 (5) and 52.65 (5)°. Both molecules feature an intramolecular N—H⋯O hydrogen bond. In the crystal, the molecules are linked by pairwise O—H⋯O hydrogen bonds to form A–B acid–acid dimers and weak C—H⋯F interactions further connect the dimers.
{"title":"4-Fluoro-2-(phenylamino)benzoic acid","authors":"Jingxi Li , Sihui Long , W. T. A. Harrison (Editor)","doi":"10.1107/S2414314624001974","DOIUrl":"10.1107/S2414314624001974","url":null,"abstract":"<div><p>There are two crystallographically independent molecules in the asymmetric unit of the title compound, which are linked by pairwise O—H⋯O hydrogen bonds.</p></div><div><p>The title compound, C<sub>13</sub>H<sub>10</sub>FNO<sub>2</sub>, was obtained by the reaction of 2-bromo-4-fluorobenzoic acid with aniline. There are two independent molecules, <em>A</em> and <em>B</em>, in the asymmetric unit, with slight conformational differences: the dihedral angles between the aromatic rings are 55.63 (5) and 52.65 (5)°. Both molecules feature an intramolecular N—H⋯O hydrogen bond. In the crystal, the molecules are linked by pairwise O—H⋯O hydrogen bonds to form <em>A</em>–<em>B</em> acid–acid dimers and weak C—H⋯F interactions further connect the dimers. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (278KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span> </p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140263196","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-03-01DOI: 10.1107/S2414314624001895
Peter W. R. Corfield , M. Weil (Editor)
Structural analysis of the title diasteromeric sulfone determines this to be the erythro (RR/SS) isomer, and was pivotal in showing that the 1,3-elimination reactions of these compounds, which lead to substituted stilbenes, occur with inversion at each asymmetric carbon atom.
The title compound, C16H17BrO2S, crystallizes as the erythro (RR/SS) isomer of a pair of sulfones that were diastereomeric due to chirality of the α-carbon atoms on the sulfone sulfur atom. The structural analysis was pivotal in showing that the 1,3 elimination reactions of these compounds, which lead to substituted stilbenes, occur with inversion at each asymmetric carbon atom. In the crystal, C—H⋯Br and C—H⋯O hydrogen bonds link the molecules into a tri-periodic intermolecular network.
{"title":"erythro-{1-Bromo-1-[(1-phenylethyl)sulfonyl]ethyl}benzene","authors":"Peter W. R. Corfield , M. Weil (Editor)","doi":"10.1107/S2414314624001895","DOIUrl":"https://doi.org/10.1107/S2414314624001895","url":null,"abstract":"<div><p>Structural analysis of the title diasteromeric sulfone determines this to be the <em>erythro</em> (<em>RR/SS</em>) isomer, and was pivotal in showing that the 1,3-elimination reactions of these compounds, which lead to substituted stilbenes, occur with inversion at each asymmetric carbon atom.</p></div><div><p>The title compound, C<sub>16</sub>H<sub>17</sub>BrO<sub>2</sub>S, crystallizes as the <em>erythro</em> (<em>RR/SS</em>) isomer of a pair of sulfones that were diastereomeric due to chirality of the α-carbon atoms on the sulfone sulfur atom. The structural analysis was pivotal in showing that the 1,3 elimination reactions of these compounds, which lead to substituted stilbenes, occur with inversion at each asymmetric carbon atom. In the crystal, C—H⋯Br and C—H⋯O hydrogen bonds link the molecules into a tri-periodic intermolecular network. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (302KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span> </p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140536247","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-03-01DOI: 10.1107/S2414314624002694
Layla M. Althubyani , Brian J. MacLean , Katherine N. Robertson , Manuel A.S. Aquino , M. Bolte (Editor)
The cationic complex of the title salt, [Ru(C19H13N5)2](PF6)2·3C4H10O, has the Ru atom in a slightly distorted octahedral environment of two tridentate benzimdazolyl-pyridine ligands and displays extensive π–π and C—H⋯π interactions.
The title compound, [Ru(C19H13N5)2](PF6)2·3C4H10O, was obtained from the reaction of Ru(bimpy)Cl3 [bimpy is 2,6-bis(1H-benzimidazol-2-yl)pyridine] and bimpy in refluxing ethanol followed by recrystallization from diethyl ether/acetonitrile. At 125 K the complex has orthorhombic (Pca21) symmetry. It is remarkable that the structure is almost centrosymmetric. However, refinement in space group Pbcn leads to disorder and definitely worse results. It is of interest with respect to potential catalytic reduction of CO2. The structure displays N—H⋯O, N—H⋯F hydrogen bonding and significant π–π stacking and C—H⋯π stacking interactions.
{"title":"Bis[2,6-bis(1H-benzimidazol-2-yl)pyridine]ruthenium(II) bis(hexafluoridophosphate) diethyl ether trisolvate","authors":"Layla M. Althubyani , Brian J. MacLean , Katherine N. Robertson , Manuel A.S. Aquino , M. Bolte (Editor)","doi":"10.1107/S2414314624002694","DOIUrl":"10.1107/S2414314624002694","url":null,"abstract":"<div><p>The cationic complex of the title salt, [Ru(C<sub>19</sub>H<sub>13</sub>N<sub>5</sub>)<sub>2</sub>](PF<sub>6</sub>)<sub>2</sub>·3C<sub>4</sub>H<sub>10</sub>O, has the Ru atom in a slightly distorted octahedral environment of two tridentate benzimdazolyl-pyridine ligands and displays extensive π–π and C—H⋯π interactions.</p></div><div><p>The title compound, [Ru(C<sub>19</sub>H<sub>13</sub>N<sub>5</sub>)<sub>2</sub>](PF<sub>6</sub>)<sub>2</sub>·3C<sub>4</sub>H<sub>10</sub>O, was obtained from the reaction of Ru(bimpy)Cl<sub>3</sub> [bimpy is 2,6-bis(1<em>H</em>-benzimidazol-2-yl)pyridine] and bimpy in refluxing ethanol followed by recrystallization from diethyl ether/acetonitrile. At 125 K the complex has orthorhombic (<em>Pca</em>2<sub>1</sub>) symmetry. It is remarkable that the structure is almost centrosymmetric. However, refinement in space group <em>Pbcn</em> leads to disorder and definitely worse results. It is of interest with respect to potential catalytic reduction of CO<sub>2</sub>. The structure displays N—H⋯O, N—H⋯F hydrogen bonding and significant π–π stacking and C—H⋯π stacking interactions. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (387KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span> </p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140368998","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-03-01DOI: 10.1107/S2414314624001913
Esther H. Park , Sarah M. Ortiz , Todd K. Liang , Bradley W. Smucker , S. Bernès (Editor)
In the structure of the title compound, the Ru—N distances of the DMAP ligands are influenced by the trans chloride or dimethylsulfoxide-κS ligands.
The structure of the title compound, [RuCl2(C7H10N2)2(C2H6OS)2], has monoclinic (P21/n) symmetry. The Ru—N distances of the coordination compound are influenced by the trans chloride or dimethylsulfoxide-κS ligands. The molecular structure exhibits disorder for two of the terminal methyl groups of a dimethyl sulfoxide ligand.
{"title":"cis,cis,cis-Dichloridobis(N 4,N 4-dimethylpyridin-4-amine-κN 1)bis(dimethyl sulfoxide-κS)ruthenium(II)","authors":"Esther H. Park , Sarah M. Ortiz , Todd K. Liang , Bradley W. Smucker , S. Bernès (Editor)","doi":"10.1107/S2414314624001913","DOIUrl":"10.1107/S2414314624001913","url":null,"abstract":"<div><p>In the structure of the title compound, the Ru—N distances of the DMAP ligands are influenced by the <em>trans</em> chloride or dimethylsulfoxide-κ<em>S</em> ligands.</p></div><div><p>The structure of the title compound, [RuCl<sub>2</sub>(C<sub>7</sub>H<sub>10</sub>N<sub>2</sub>)<sub>2</sub>(C<sub>2</sub>H<sub>6</sub>OS)<sub>2</sub>], has monoclinic (<em>P</em>2<sub>1</sub>/<em>n</em>) symmetry. The Ru—N distances of the coordination compound are influenced by the <em>trans</em> chloride or dimethylsulfoxide-κ<em>S</em> ligands. The molecular structure exhibits disorder for two of the terminal methyl groups of a dimethyl sulfoxide ligand. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (270KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span> </p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140077896","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}