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Chlorido­(2-{(2-hy­droxy­eth­yl)[tris­(hy­droxy­meth­yl)meth­yl]amino}­ethano­lato-κ5 N,O,O′,O′′,O′′′)copper(II) 氯化(2-{(2-羟乙基)[三(羟甲基)甲基]氨基}乙醇拉托-κ5 N,O,O′,O′′,O′′)铜(II)
Pub Date : 2024-05-01 DOI: 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 R 2 2(8), R 4 4(16), R 4 4(20) and R 4 4(22) ring motifs, which stabilize the triperiodic supra­molecular network.

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标题复合物[Cu(C8H18NO5)Cl]或[Cu(H4bis-tris)Cl]是从之前报道的[Cu(H5bis-tris)Cl]Cl化合物开始获得的。氨基醇配体 H5 双-三{[双(2-羟乙基)氨基]三(羟甲基)甲烷,C8H19NO5}的去质子化促进了非常强的 O-H...O 分子间氢键的形成,其特征是 H...O 间距为 1.553 (19) Å,O-H...O 角度为 178 (4)°。其余的羟基也以氢键结合,形成 R 2 2(8)、R 4 4(16)、R 4 4(20)和 R 4 4(22)环状结构,从而稳定了三周期超分子网络。
{"title":"Chlorido­(2-{(2-hy­droxy­eth­yl)[tris­(hy­droxy­meth­yl)meth­yl]amino}­ethano­lato-κ5 N,O,O′,O′′,O′′′)copper(II)","authors":"Monserrat Fortis-Valera ,&nbsp;Rosa Elena Arroyo-Carmona ,&nbsp;Aarón Pérez-Benítez ,&nbsp;Sylvain Bernès ,&nbsp;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}
引用次数: 0
(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 (SC,RS)-Bromido-(N-{4-methyl-1-[(4-methyl-phenyl)sul-fan-yl]-pentan-2-yl}-N'-(pyridin-2-yl)imidazol-2-yl-idene)palladium(II) bromide。
Pub Date : 2024-04-01 DOI: 10.1107/S2414314624003602
Xianggui Zeng , Yanze Xu , Shuling Guo , Yongmei Xiao , Jinwei Yuan , Liangru Yang , M. Zeller (Editor)

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.

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标题为 NCNHCS 的钳形 N-heterocyclic carbene 钯(II)络合物 [PdBr(C21H25N3S)]Br 的分子单元在钯(II)原子上呈现略微扭曲的方平面配位,五元螯合环接近平面。六元螯合环采用包络构象。螯合后,硫原子成为一个立体中心,其 RS 构型是由前体咪唑盐的手性碳引起的。结构中存在分子内 C-H⋯Br-Pd 氢键。作为该结构的反阴离子,两个间隙 Br 原子均位于晶体学的两倍轴上,并通过 C-H⋯Br 氢键与配合物阳离子相连。
{"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 ,&nbsp;Yanze Xu ,&nbsp;Shuling Guo ,&nbsp;Yongmei Xiao ,&nbsp;Jinwei Yuan ,&nbsp;Liangru Yang ,&nbsp;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}
引用次数: 0
4-(1H-2,3-Dihydro­naphtho­[1,8-de][1,3,2]di­aza­borinin-2-yl)-1-ethylpyridin-1-ium iodide 4-(1H-2,3-Dihydro-naphtho-[1,8-de][1,3,2]di-aza-borinin-2-yl)-1-ethylpyridin-1-ium iodide.
Pub Date : 2024-04-01 DOI: 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.

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标题化合物 C17H17BN3I 是一种二氮杂硼烷,其特点是在硝基-根硼六元杂环的 1、2 和 3 位上进行了取代。有机分子结构为平面结构,吡啶环与融合环系统之间的二面角为 3.46 (4)°。在晶体中,mol-ecule 以头对尾的方式堆叠。碘离子与三个有机分子结构紧密接触,并支持交替堆叠。
{"title":"4-(1H-2,3-Dihydro­naphtho­[1,8-de][1,3,2]di­aza­borinin-2-yl)-1-ethylpyridin-1-ium iodide","authors":"Shu Hashimoto ,&nbsp;Tsunehisa Okuno ,&nbsp;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}
引用次数: 0
Bis[2,3-bis­(thio­phen-2-yl)pyrido[3,4-b]pyrazine]­silver(I) perchlorate methanol disolvate 双[2,3-双-(硫酚-2-基)吡啶并[3,4-b]吡嗪]-高氯酸银(I)甲醇二溶液。
Pub Date : 2024-04-01 DOI: 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)%.

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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 ,&nbsp;Rachel A. Christiana ,&nbsp;Paul Ouellette ,&nbsp;Andrew F. Giorgetti ,&nbsp;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}
引用次数: 0
13-Nitro­benzo[a][1,4]benzo­thia­zino[3,2-c]phenoxazine 13-Nitro-benzo[a][1,4]benzo-thia-zino[3,2-c]phenoxazine.
Pub Date : 2024-04-01 DOI: 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.

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在标题化合物 C22H11N3O3S 中,分子外围的苯基环之间的二面角为 8.05 (18)°。在晶体中可以观察到芳香族 π-π 堆积距离和短 C-H⋯O 接触。最大吸收波长为 688 纳米。
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引用次数: 0
Benzo[a][1,4]benzothia­zino[3,2-c]phenothia­zine 苯并[a][1,4]苯并噻嗪并[3,2-c]苯并噻嗪。
Pub Date : 2024-04-01 DOI: 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.

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标题化合物 C22H12N2S2 在空间群 P21/c 中结晶,不对称单元中有四个分子单元。杂环分子单元为准平面,分子单元外围的苯基环之间的二面角为 1.73 (19)°。晶体中观察到短的 H⋯S (2.92 Å)和 C-H⋯π [2.836 (3) Å] 接触,沿 b 轴的短 π-π 堆积距离为 3.438 (3) Å。令人惊讶的是,与一种密切相关的材料不同,这种分子很容易通过升华和从二氯甲烷中缓慢蒸发形成大晶体。紫外可见光谱的最大吸光度为 533 纳米。在 533 纳米波长的激发下测量发射,荧光 λmax 为 658 纳米波长,截止波长为 900 纳米波长。
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引用次数: 0
Poly[3-methyl­pyridinium [(μ2-di­hydrogen phosphito)bis(μ3-hydrogen phosphito)dizinc]] 聚[3-甲基吡啶鎓[(μ2-二氢磷)双(μ3-氢磷)二锌]]。
Pub Date : 2024-04-01 DOI: 10.1107/S2414314624003456
Jago G. Love-Jennings , Aidan P. McKay , David B. Cordes , William T. A. Harrison , E. R. T. Tiekink (Editor)

The title compound features bifurcated template-to-framework N—H⋯(O,O) hydrogen bonds.

In the title compound, {(C6H8N)[Zn2(HPO3)2(H2PO3)]}n, the constituent ZnO4, HPO3 and H2PO3 polyhedra of the inorganic component are linked into (010) sheets by Zn—O—P bonds (mean angle = 134.4°) and the layers are reinforced by O—H⋯O hydrogen bonds. The protonated templates are anchored to the inorganic sheets via bifurcated N—H⋯(O,O) hydrogen bonds.

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在标题化合物{(C6H8N)[Zn2(HPO3)2(H2PO3)]}n中,无机组分中的 ZnO4、HPO3 和 H2PO3 多面体通过 Zn-O-P 键(平均角度 = 134.4°)连接成 (010) 片,各层通过 O-H⋯O 氢键得到加强。质子化模板通过分叉的 N-H⋯(O,O) 氢键锚定在无机片上。
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引用次数: 0
mer-Bis(quinoline-2-carboxaldehyde 4-ethyl­thio­semicarbazonato)nickel(II) methanol 0.33-solvate 0.67-hydrate Mer-Bis(quinoline-2-carboxaldehyde 4-ethyl-thio-semicarbazonato)nickel(II) methanol 0.33-溶液 0.67-水合物。
Pub Date : 2024-04-01 DOI: 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.

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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。
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引用次数: 0
Ethidium benzoate methanol monosolvate 苯甲酸乙啶甲醇单溶液
Pub Date : 2024-04-01 DOI: 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.

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在标题盐溶液(系统名称:8-氨基-5-乙基-6-苯基菲啶-5-鎓苯甲酸甲醇单溶液)C21H20N3 +-C6H5CO2 --CH3OH 中,两个乙啶阳离子 C21H20N3 + 通过 π-π 相互作用[中心间距 = 3.6137 (4) Å],围绕两倍轴二聚化。苯甲酸阴离子通过氢键与乙啶阳离子的 -NH2 基团和 MeOH 分子的 -OH 基团相连。MeOH 分子也接受来自乙啶阳离子 -NH2 基团的氢键。结果沿 b 轴方向形成一条一维氢键链。
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引用次数: 0
(2E,2′E)-1,1′-([1,1′-Biphen­yl]-4,4′-di­yl)bis­[3-(di­meth­yl­amino)­prop-2-en-1-one] (2E,2'E)-1,1'-([1,1'-Biphen-yl]-4,4'-di-yl)bis-[3-(di-meth-yl-amino)-prop-2-en-1-one].
Pub Date : 2024-04-01 DOI: 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 sp 2 character. The mol­ecules are stacked and assembled along the c-axis direction by C—H⋯π inter­actions.

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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。
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引用次数: 0
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