Pub Date : 2024-05-01DOI: 10.1107/S2414314624004395
Monserrat Fortis-Valera , Rosa Elena Arroyo-Carmona , Aarón Pérez-Benítez , Sylvain Bernès , M. Weil (Editor)
The crystal structure of the title complex features O—H⋯O hydrogen bonds, which form (8), (16), (20) and (22) ring motifs.
The title complex, [Cu(C8H18NO5)Cl] or [Cu(H4bis-tris)Cl], was obtained starting from the previously reported [Cu(H5bis-tris)Cl]Cl compound. The deprotonation of the aminopolyol ligand H5bis-tris {[bis(2-hydroxyethyl)amino]tris(hydroxymethyl)methane, C8H19NO5} promotes the formation of a very strong O—H⋯O intermolecular hydrogen bond, characterized by an H⋯O separation of 1.553 (19) Å and an O—H⋯O angle of 178 (4)°. The remaining hydroxy groups are also engaged in hydrogen bonds, forming R22(8), R44(16), R44(20) and R44(22) ring motifs, which stabilize the triperiodic supramolecular network.
{"title":"Chlorido(2-{(2-hydroxyethyl)[tris(hydroxymethyl)methyl]amino}ethanolato-κ5 N,O,O′,O′′,O′′′)copper(II)","authors":"Monserrat Fortis-Valera , Rosa Elena Arroyo-Carmona , Aarón Pérez-Benítez , Sylvain Bernès , M. Weil (Editor)","doi":"10.1107/S2414314624004395","DOIUrl":"10.1107/S2414314624004395","url":null,"abstract":"<div><p>The crystal structure of the title complex features O—H⋯O hydrogen bonds, which form <figure><img></figure> (8), <figure><img></figure> (16), <figure><img></figure> (20) and <figure><img></figure> (22) ring motifs.</p></div><div><p>The title complex, [Cu(C<sub>8</sub>H<sub>18</sub>NO<sub>5</sub>)Cl] or [Cu(H<sub>4</sub>bis-tris)Cl], was obtained starting from the previously reported [Cu(H<sub>5</sub>bis-tris)Cl]Cl compound. The deprotonation of the aminopolyol ligand H<sub>5</sub>bis-tris {[bis(2-hydroxyethyl)amino]tris(hydroxymethyl)methane, C<sub>8</sub>H<sub>19</sub>NO<sub>5</sub>} promotes the formation of a very strong O—H⋯O intermolecular hydrogen bond, characterized by an H⋯O separation of 1.553 (19) Å and an O—H⋯O angle of 178 (4)°. The remaining hydroxy groups are also engaged in hydrogen bonds, forming <em>R</em> <sub>2</sub> <sup>2</sup>(8), <em>R</em> <sub>4</sub> <sup>4</sup>(16), <em>R</em> <sub>4</sub> <sup>4</sup>(20) and <em>R</em> <sub>4</sub> <sup>4</sup>(22) ring motifs, which stabilize the triperiodic supramolecular network. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (297KB)</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 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141101390","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}
The molecule of the title NCNHCS pincer N-heterocyclic carbene palladium(II) complex, [PdBr(C21H25N3S)]Br, exhibits a slightly distorted square-planar coordination at the palladium(II) atom, with the five-membered chelate ring nearly planar. The six-membered chelate ring adopts an envelope conformation. Upon chelation, the sulfur atom becomes a stereogenic centre with an R S configuration induced by the chiral carbon of the precursor imidazolium salt.
The molecule of the title NCNHCS pincer N-heterocyclic carbene palladium(II) complex, [PdBr(C21H25N3S)]Br, exhibits a slightly distorted square-planar coordination at the palladium(II) atom, with the five-membered chelate ring nearly planar. The six-membered chelate ring adopts an envelope conformation. Upon chelation, the sulfur atom becomes a stereogenic centre with an R S configuration induced by the chiral carbon of the precursor imidazolium salt. There are intramolecular C—H⋯Br—Pd hydrogen bonds in the structure. The two interstitial Br atoms, as the counter-anion of the structure, are both located on crystallographic twofold axes and are connected to the complex cations via C—H⋯·Br hydrogen bonds.
{"title":"(S C,R S)-Bromido(N-{4-methyl-1-[(4-methylphenyl)sulfanyl]pentan-2-yl}-N′-(pyridin-2-yl)imidazol-2-ylidene)palladium(II) bromide","authors":"Xianggui Zeng , Yanze Xu , Shuling Guo , Yongmei Xiao , Jinwei Yuan , Liangru Yang , M. Zeller (Editor)","doi":"10.1107/S2414314624003602","DOIUrl":"10.1107/S2414314624003602","url":null,"abstract":"<div><p>The molecule of the title NC<sub>NHC</sub>S pincer <em>N</em>-heterocyclic carbene palladium(II) complex, [PdBr(C<sub>21</sub>H<sub>25</sub>N<sub>3</sub>S)]Br, exhibits a slightly distorted square-planar coordination at the palladium(II) atom, with the five-membered chelate ring nearly planar. The six-membered chelate ring adopts an envelope conformation. Upon chelation, the sulfur atom becomes a stereogenic centre with an <em>R S\u0000</em> configuration induced by the chiral carbon of the precursor imidazolium salt.</p></div><div><p>The molecule of the title NC<sub>NHC</sub>S pincer <em>N</em>-heterocyclic carbene palladium(II) complex, [PdBr(C<sub>21</sub>H<sub>25</sub>N<sub>3</sub>S)]Br, exhibits a slightly distorted square-planar coordination at the palladium(II) atom, with the five-membered chelate ring nearly planar. The six-membered chelate ring adopts an envelope conformation. Upon chelation, the sulfur atom becomes a stereogenic centre with an <em>R S\u0000</em> configuration induced by the chiral carbon of the precursor imidazolium salt. There are intramolecular C—H⋯Br—Pd hydrogen bonds in the structure. The two interstitial Br atoms, as the counter-anion of the structure, are both located on crystallographic twofold axes and are connected to the complex cations <em>via</em> C—H⋯·Br hydrogen bonds. <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 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/PMC11074546/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140892034","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/S2414314624003626
Shu Hashimoto , Tsunehisa Okuno , I. Brito (Editor)
The title compound is a diazaborinane featuring substitution at the 1, 2, and 3 positions of the nitrogen–boron six-membered heterocycle. In the crystal, molecules are stacked in a head-to-tail manner. The iodide ion makes close contacts with three organic molecules and supports the alternating stack.
The title compound, C17H17BN3I, is a type of diazaborinane featuring substitution at the 1, 2, and 3 positions of the nitrogen–boron six-membered heterocycle. The organic molecule has a planar structure, the dihedral angle between the pyridyl ring and the fused ring system being 3.46 (4)°. In the crystal, molecules are stacked in a head-to-tail manner. The iodide ion makes close contacts with three organic molecules and supports the alternating stack.
{"title":"4-(1H-2,3-Dihydronaphtho[1,8-de][1,3,2]diazaborinin-2-yl)-1-ethylpyridin-1-ium iodide","authors":"Shu Hashimoto , Tsunehisa Okuno , I. Brito (Editor)","doi":"10.1107/S2414314624003626","DOIUrl":"10.1107/S2414314624003626","url":null,"abstract":"<div><p>The title compound is a diazaborinane featuring substitution at the 1, 2, and 3 positions of the nitrogen–boron six-membered heterocycle. In the crystal, molecules are stacked in a head-to-tail manner. The iodide ion makes close contacts with three organic molecules and supports the alternating stack.</p></div><div><p>The title compound, C<sub>17</sub>H<sub>17</sub>BN<sub>3</sub>I, is a type of diazaborinane featuring substitution at the 1, 2, and 3 positions of the nitrogen–boron six-membered heterocycle. The organic molecule has a planar structure, the dihedral angle between the pyridyl ring and the fused ring system being 3.46 (4)°. In the crystal, molecules are stacked in a head-to-tail manner. The iodide ion makes close contacts with three organic molecules and supports the alternating stack. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (185KB)</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/PMC11074540/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140892280","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/S2414314624003444
Guy Crundwell , Rachel A. Christiana , Paul Ouellette , Andrew F. Giorgetti , M. Zeller (Editor)
The structure of bis[2,3-bis(thiophen-2-yl)pyrido[3,4-b]pyrazine]silver(I) perchlorate methanol disolvate is monoclinic. The Ag atom coordinates pyrido N atoms and is two-coordinate; however, the Ag atom has nearby O atoms that can be assumed to be weakly bonding – one from the perchlorate anion and one from the methanol solvate. One of the thienyl groups of a 2,3-bis(thiophen-2-yl)pyrido[3,4-b]pyrazine is flipped disordered and was refined to occupancies of 68.4 (6) and 31.6 (6)%.
The title compound, [Ag(C15H9N3S2)2]ClO4·2CH3OH, is monoclinic. The AgI atom is coordinated by pyrido N atoms and is two-coordinate; however, the AgI atom has nearby O atoms that can be assumed to be weakly bonded – one from the perchlorate anion and one from the methanol solvate molecule. One of the thienyl groups on a 2,3-bis(thiophen-2-yl)pyrido[3,4-b]pyrazine is flipped disordered and was refined to occupancies of 68.4 (6) and 31.6 (6)%.
Download : Download high-res image (217KB)
Download : Download full-size image
标题化合物[Ag(C15H9N3S2)2]ClO4-2CH3OH 呈单斜型。AgI 原子由吡啶 N 原子配位,是二配位原子;不过,AgI 原子附近的 O 原子可以认为是弱键,一个来自高氯酸盐阴离子,一个来自甲醇溶剂分子。在 2,3-双(硫代-苯-2-基)吡啶并[3,4-b]吡嗪上的一个噻吩基团是无序翻转的,精制后的占位率分别为 68.4 (6) % 和 31.6 (6)%。
{"title":"Bis[2,3-bis(thiophen-2-yl)pyrido[3,4-b]pyrazine]silver(I) perchlorate methanol disolvate","authors":"Guy Crundwell , Rachel A. Christiana , Paul Ouellette , Andrew F. Giorgetti , M. Zeller (Editor)","doi":"10.1107/S2414314624003444","DOIUrl":"10.1107/S2414314624003444","url":null,"abstract":"<div><p>The structure of bis[2,3-bis(thiophen-2-yl)pyrido[3,4-<em>b</em>]pyrazine]silver(I) perchlorate methanol disolvate is monoclinic. The Ag atom coordinates pyrido N atoms and is two-coordinate; however, the Ag atom has nearby O atoms that can be assumed to be weakly bonding – one from the perchlorate anion and one from the methanol solvate. One of the thienyl groups of a 2,3-bis(thiophen-2-yl)pyrido[3,4-<em>b</em>]pyrazine is flipped disordered and was refined to occupancies of 68.4 (6) and 31.6 (6)%.</p></div><div><p>The title compound, [Ag(C<sub>15</sub>H<sub>9</sub>N<sub>3</sub>S<sub>2</sub>)<sub>2</sub>]ClO<sub>4</sub>·2CH<sub>3</sub>OH, is monoclinic. The Ag<sup>I</sup> atom is coordinated by pyrido N atoms and is two-coordinate; however, the Ag<sup>I</sup> atom has nearby O atoms that can be assumed to be weakly bonded – one from the perchlorate anion and one from the methanol solvate molecule. One of the thienyl groups on a 2,3-bis(thiophen-2-yl)pyrido[3,4-<em>b</em>]pyrazine is flipped disordered and was refined to occupancies of 68.4 (6) and 31.6 (6)%. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (217KB)</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/PMC11074545/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140892388","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/S2414314624002992
Mamoun M. Bader , Cameron Fiester , Phuong-Truc T. Pham , Amy Bradely , Amjad Nazzal , X. Hao (Editor)
The title compound crystallizes in the non-centrosymmetric orthorhombic space group Fdd2, with 16 molecules in the unit cell. In the crystal, aromatic π–π stacking distance and short C—H⋯O contacts are observed.
In the title compound, C22H11N3O3S, dihedral angle between the phenyl rings on the periphery of the molecule is 8.05 (18)°. In the crystal, aromatic π–π stacking distance and short C—H⋯O contacts are observed. The maximum absorption occurs at 688 nm.
{"title":"13-Nitrobenzo[a][1,4]benzothiazino[3,2-c]phenoxazine","authors":"Mamoun M. Bader , Cameron Fiester , Phuong-Truc T. Pham , Amy Bradely , Amjad Nazzal , X. Hao (Editor)","doi":"10.1107/S2414314624002992","DOIUrl":"10.1107/S2414314624002992","url":null,"abstract":"<div><p>The title compound crystallizes in the non-centrosymmetric orthorhombic space group <em>Fdd</em>2, with 16 molecules in the unit cell. In the crystal, aromatic π–π stacking distance and short C—H⋯O contacts are observed.</p></div><div><p>In the title compound, C<sub>22</sub>H<sub>11</sub>N<sub>3</sub>O<sub>3</sub>S, dihedral angle between the phenyl rings on the periphery of the molecule is 8.05 (18)°. In the crystal, aromatic π–π stacking distance and short C—H⋯O contacts are observed. The maximum absorption occurs at 688 nm. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (251KB)</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/PMC11074541/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140892182","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/S2414314624003572
Mamoun M. Bader , Phuong-Truc T. Pham , Salma S. Abu Khodair , Maysoon I. Saleh , S.-L. Zheng (Editor)
The title compound crystallizes in space group P21/c with four molecules in the asymmetric unit.
The title compound, C22H12N2S2, crystallizes in space group P21/c with four molecules in the asymmetric unit. The heterocyclic molecule is quasi-planar with a dihedral angle between the phenyl rings on the periphery of the molecule of 1.73 (19)°. Short H⋯S (2.92 Å) and C—H⋯π [2.836 (3) Å] contacts are observed in the crystal with shorted π–π stacking distances of 3.438 (3) Å along the b axis. Surprisingly, and unlike a closely related material, this molecule readily forms large crystals by sublimation and by slow evaporation from dichloromethane. The maximum absorbance in the UV-Vis spectrum is at 533 nm. Emission was measured upon excitation at 533 nm with a fluorescence λmax of 658 nm and cutoff of 900 nm.
{"title":"Benzo[a][1,4]benzothiazino[3,2-c]phenothiazine","authors":"Mamoun M. Bader , Phuong-Truc T. Pham , Salma S. Abu Khodair , Maysoon I. Saleh , S.-L. Zheng (Editor)","doi":"10.1107/S2414314624003572","DOIUrl":"10.1107/S2414314624003572","url":null,"abstract":"<div><p>The title compound crystallizes in space group <em>P</em>2<sub>1</sub>/<em>c</em> with four molecules in the asymmetric unit.</p></div><div><p>The title compound, C<sub>22</sub>H<sub>12</sub>N<sub>2</sub>S<sub>2</sub>, crystallizes in space group <em>P</em>2<sub>1</sub>/<em>c</em> with four molecules in the asymmetric unit. The heterocyclic molecule is quasi-planar with a dihedral angle between the phenyl rings on the periphery of the molecule of 1.73 (19)°. Short H⋯S (2.92 Å) and C—H⋯π [2.836 (3) Å] contacts are observed in the crystal with shorted <em>π</em>–π stacking distances of 3.438 (3) Å along the <em>b</em> axis. Surprisingly, and unlike a closely related material, this molecule readily forms large crystals by sublimation and by slow evaporation from dichloromethane. The maximum absorbance in the UV-Vis spectrum is at 533 nm. Emission was measured upon excitation at 533 nm with a fluorescence λ<sub>max</sub> of 658 nm and cutoff of 900 nm. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (244KB)</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/PMC11074542/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140892348","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}