Pub Date : 2008-01-01DOI: 10.2116/ANALSCIX.24.X115
A. Lalitha, A. D. Stephen, K. Pitchumani, C. Srinivasan, P. Kumaradhas
Natural and synthetic zeolites form a variety of beautiful framework structures. These structures contain cages or cavities as well as channels. Access to these channels, cages or cavities is through a pore or window, which can be of the same size or smaller than their sizes. In cation-exchanged faujasite zeolites, the cage sizes always depend on the cation size. The geometrical isomerization of 4-bromophenyl styryl sulfone has been studied in solution media as well as in the presence of various cation-exchanged Y-type faujasite zeolites.1 In these zeolites, the cage free volume decreases as the cation size increases, resulting in an increase in the proportion of the cisisomer. Moreover, it is observed that while stirring as a hexane slurry, the cis-isomer 1 readily goes into the zeolite cage while the trans-isomer 2 remains in the hexane. This suggests that the molecular dimension of the trans-isomer is incompatible for its facile entry through the cage window. This interesting observation prompted us to grow single crystals of compounds 1 and 2 to gain more insight into their molecular structures, geometrical conformations and intermolecular interactions. The cis and trans forms of 4-bromophenyl styryl sulfone compounds were synthesized as per reported methods.2,3 The final products of 1 and 2 were crystallized by a slow-evaporation method using the solvent isooctane. Initially, both structures were confirmed by the H-NMR and C-NMR spectra. The selected geometrical parameters of both molecules [1 & 2] are given in Table 2. The hydrogen bonding interactions of 1 and 2 are presented in Table 3. Figures 2(a) and 2(b) show the molecular structures of 1 & 2 with thermal ellipsoid atoms. In 1 & 2, the S–C(9) bond lengths are 1.762(8) and 1.758(4)Å, respectively; an average, this dimension is slightly longer compared with S–C(8) [1.372(9) X-ray Structure Analysis Online
{"title":"Structure of cis and trans-4-Bromophenylstyrylsulfones","authors":"A. Lalitha, A. D. Stephen, K. Pitchumani, C. Srinivasan, P. Kumaradhas","doi":"10.2116/ANALSCIX.24.X115","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X115","url":null,"abstract":"Natural and synthetic zeolites form a variety of beautiful framework structures. These structures contain cages or cavities as well as channels. Access to these channels, cages or cavities is through a pore or window, which can be of the same size or smaller than their sizes. In cation-exchanged faujasite zeolites, the cage sizes always depend on the cation size. The geometrical isomerization of 4-bromophenyl styryl sulfone has been studied in solution media as well as in the presence of various cation-exchanged Y-type faujasite zeolites.1 In these zeolites, the cage free volume decreases as the cation size increases, resulting in an increase in the proportion of the cisisomer. Moreover, it is observed that while stirring as a hexane slurry, the cis-isomer 1 readily goes into the zeolite cage while the trans-isomer 2 remains in the hexane. This suggests that the molecular dimension of the trans-isomer is incompatible for its facile entry through the cage window. This interesting observation prompted us to grow single crystals of compounds 1 and 2 to gain more insight into their molecular structures, geometrical conformations and intermolecular interactions. The cis and trans forms of 4-bromophenyl styryl sulfone compounds were synthesized as per reported methods.2,3 The final products of 1 and 2 were crystallized by a slow-evaporation method using the solvent isooctane. Initially, both structures were confirmed by the H-NMR and C-NMR spectra. The selected geometrical parameters of both molecules [1 & 2] are given in Table 2. The hydrogen bonding interactions of 1 and 2 are presented in Table 3. Figures 2(a) and 2(b) show the molecular structures of 1 & 2 with thermal ellipsoid atoms. In 1 & 2, the S–C(9) bond lengths are 1.762(8) and 1.758(4)Å, respectively; an average, this dimension is slightly longer compared with S–C(8) [1.372(9) X-ray Structure Analysis Online","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"230 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88868871","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A novel coordination polymer of cobalt(II) with 4-bromobenzoic acid ligand was synthesized. The title complex was crystallized in a monoclinic system, space group P21/n with a = 15.396(3)A, b = 5.8802(12)A, c = 27.374(6)A, β = 101.16(3)°, V = 2431.4(9)A3, Z = 4. The central Co(II) atoms are six-coordinated by four O atoms and two N atoms, giving approximately octahedral environments. In the crystal packing of the title complex, molecules are connected by O-H…O hydrogen bonds, forming a linear polymeric chain parallel along the b axis.
合成了一种新型的4-溴苯甲酸配体钴(II)配位聚合物。标题配合物在单斜晶系中结晶，空间群为P21/n, a = 15.396(3) a, b = 5.8802(12) a, c = 27.374(6) a， β = 101.16(3)°，V = 2431.4(9)A3, Z = 4。中心Co(II)原子由四个O原子和两个N原子六配位，形成近似八面体环境。在标题配合物的晶体包装中，分子由O- h…O氢键连接，形成沿b轴平行的线性聚合链。
{"title":"Crystal Structure of a Novel Coordination Polymer of 4-Bromobenzoic Acid with Cobalt(II)","authors":"X. Qiu, Weisheng Liu, Hailiang Zhu","doi":"10.2116/ANALSCIX.24.X7","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X7","url":null,"abstract":"A novel coordination polymer of cobalt(II) with 4-bromobenzoic acid ligand was synthesized. The title complex was crystallized in a monoclinic system, space group P21/n with a = 15.396(3)A, b = 5.8802(12)A, c = 27.374(6)A, β = 101.16(3)°, V = 2431.4(9)A3, Z = 4. The central Co(II) atoms are six-coordinated by four O atoms and two N atoms, giving approximately octahedral environments. In the crystal packing of the title complex, molecules are connected by O-H…O hydrogen bonds, forming a linear polymeric chain parallel along the b axis.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"11 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77681981","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2008-01-01DOI: 10.2116/ANALSCIX.24.X255
H. Mostaanzadeh
N-Benzoyl-N′,N″-bis(2-ethylhexyl)phosphoric triamide crystallizes in the triclinic space group P1 with a = 9.9333(16)A b = 10.5356(17)A c = 12.343(2)A α = 77.34(0)° β = 85.68(0)° γ = 85.09(0)° and Z = 2. The crystal structure indicates disorder in two amine groups that are connected to a phosphor atom. The molecule is obtained in the form of a one-dimensional polymer via intermolecular N-H…O hydrogen bonds. The environment of the three nitrogen atoms is planar, and the P-N bond lenghts are significantly shorter than the P-N single bond.
N-苯甲酰-N′，N″-双(2-乙基己基)磷酸三酰胺在三斜空间群P1中结晶，a = 9.9333(16) a = 10.5356(17) ac = 12.343(2) a α = 77.34(0)°β = 85.68(0)°γ = 85.09(0)°，Z = 2。晶体结构表明与一个磷光体原子相连的两个胺基团的无序性。分子通过分子间的N-H - O氢键形成一维聚合物。三个氮原子的环境是平面的，P-N键的长度明显短于P-N单键。
{"title":"Crystal Structure of N-Benzoyl-N′,N″-bis(2-ethylhexyl)phosphoric triamide","authors":"H. Mostaanzadeh","doi":"10.2116/ANALSCIX.24.X255","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X255","url":null,"abstract":"N-Benzoyl-N′,N″-bis(2-ethylhexyl)phosphoric triamide crystallizes in the triclinic space group P1 with a = 9.9333(16)A b = 10.5356(17)A c = 12.343(2)A α = 77.34(0)° β = 85.68(0)° γ = 85.09(0)° and Z = 2. The crystal structure indicates disorder in two amine groups that are connected to a phosphor atom. The molecule is obtained in the form of a one-dimensional polymer via intermolecular N-H…O hydrogen bonds. The environment of the three nitrogen atoms is planar, and the P-N bond lenghts are significantly shorter than the P-N single bond.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"78 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77424756","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2008-01-01DOI: 10.2116/ANALSCIX.24.X279
Shinsaku. Yamazaki, T. Yonemura, Z. Taira
The structure of the title compound was determined by X-ray crystallography. A symmetry operation (1/2-x, 1/2+y, 1/2-z) generates the whole molecule. The compound crystallized in a monoclinic system, and was characterized as follows: P21/n: a = 12.8340(11)A, b = 17.8961(15)A, c = 12.5827(10)A, β = 90.333(7)°, z = 4, V = 2889.93(4)A3. The crystal structure was solved by direct methods and refined by full-matrix least-squares on F2 to final values of R1 = 0.0555 and wR2 = 0.1668. The structure consists of an iron four butterfly structure overbridged by 1,4-diphenyl-1,3-butadiyne. Carbon atoms in one alkyne group of 1,3-diyne bond to the wing-tip iron atoms by (η2:2π)-bonds with atomic distances of Fe3-C1 2.001(6), Fe3-C3 1.968(6), Fe4-C1 1.985(6), and Fe4-C3 2.022(6)A, and to the hinge iron atoms by (η1:2σ)-bonds with bond lengths of Fe2-C1 1.955(6) and Fe1-C3 1.989(6)A. However, the dihedral angle between the two Fe3-triangles is 108.65°, and two carbon mono-oxide are face-capped on the wings with an atomic distance of Fe-C 1.900(8) - 2.065(7)A.
标题化合物的结构由x射线晶体学测定。对称操作(1/2-x, 1/2+y, 1/2-z)生成整个分子。该化合物在单斜晶系中结晶，表征如下:P21/n: a = 12.8340(11) a, b = 17.8961(15) a, c = 12.5827(10) a， β = 90.333(7)°，z = 4, V = 2889.93(4)A3。采用直接法求解晶体结构，并在F2上采用全矩阵最小二乘法进行细化，最终得到R1 = 0.0555, wR2 = 0.1668。该结构由铁四蝶形结构组成，由1,4-二苯基-1,3-丁二炔桥接。1,3-二炔的一个炔基碳原子与翼尖铁原子的键距为(η2:2π)，键距分别为Fe3-C1 2.001(6)、Fe3-C3 1.968(6)、Fe4-C1 1.985(6)和Fe4-C3 2.022(6)A;与铰链铁原子的键距为(η1:2σ)，键长分别为Fe2-C1 1.955(6)和Fe1-C3 1.989(6)A。然而，两个fe3三角形之间的二面角为108.65°，两个一氧化二碳面盖在机翼上，原子距离为Fe-C 1.900(8) - 2.065(7)A。
{"title":"Crystal Structure of the Tetrakis(cyclopentadienyliron); Butterfly Cluster Compound of 1,3-Diyne, [Cp4Fe4(CO)2(C4Ph2)]","authors":"Shinsaku. Yamazaki, T. Yonemura, Z. Taira","doi":"10.2116/ANALSCIX.24.X279","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X279","url":null,"abstract":"The structure of the title compound was determined by X-ray crystallography. A symmetry operation (1/2-x, 1/2+y, 1/2-z) generates the whole molecule. The compound crystallized in a monoclinic system, and was characterized as follows: P21/n: a = 12.8340(11)A, b = 17.8961(15)A, c = 12.5827(10)A, β = 90.333(7)°, z = 4, V = 2889.93(4)A3. The crystal structure was solved by direct methods and refined by full-matrix least-squares on F2 to final values of R1 = 0.0555 and wR2 = 0.1668. The structure consists of an iron four butterfly structure overbridged by 1,4-diphenyl-1,3-butadiyne. Carbon atoms in one alkyne group of 1,3-diyne bond to the wing-tip iron atoms by (η2:2π)-bonds with atomic distances of Fe3-C1 2.001(6), Fe3-C3 1.968(6), Fe4-C1 1.985(6), and Fe4-C3 2.022(6)A, and to the hinge iron atoms by (η1:2σ)-bonds with bond lengths of Fe2-C1 1.955(6) and Fe1-C3 1.989(6)A. However, the dihedral angle between the two Fe3-triangles is 108.65°, and two carbon mono-oxide are face-capped on the wings with an atomic distance of Fe-C 1.900(8) - 2.065(7)A.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"53 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90634586","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Numerous complexes of pyridinecarboxylic acids with transition metals have been investigated because of their interesting structural, redox and water oxidation properties. 1,2 Pyridine-2,6-dicarboxylic (dipicolinic) acid has been demonstrated in spores of aerobic and anaerobic bacteria. It is released during the germination of spores of aerobes. Pyridine-2,6-dicarboxylic forms a metal complex with divalent metal ions, especially with manganese and calcium. 3 Also the guanidinium cation has an important role in enzymes; for example, X-ray structural evidence places the guanidinium cation of the conserved arginine 357 residue of CP43 within a few Å to the Mn 4 Ca cluster of the water-oxidizing complex (WOC) in photosystem II. 4 The title complex was synthesized and structurally characterized by single-crystal X-ray diffraction. This complex was solved in the triclinic system, space group P 1 , with the following unit-cell parameters: a = 8.5657(4)Å, b = 10.9848(5)Å, c = 13.1681(6)Å, α = 112.617(1)˚, β = 99.646(1)˚, δ = 90.849(1)˚, Z = 2, V = 1123.28(9)Å 3 . The final R value was R 1 = 0.0344 for 15675 measured reflections.
许多吡啶羧酸与过渡金属的配合物由于其有趣的结构、氧化还原和水氧化性质而被研究。1,2吡啶-2,6-二羧酸(二吡啶酸)已在好氧和厌氧细菌的孢子中被证实。它是在需氧菌孢子萌发时释放的。吡啶-2,6-二羧酸与二价金属离子形成金属配合物，特别是与锰和钙。此外，胍离子在酶中也起着重要作用;例如，x射线结构证据表明，CP43的保守精氨酸357残基的胍离子与光系统II中水氧化配合物(WOC)的Mn 4 Ca簇的距离只有Å几个。合成了标题配合物，并用单晶x射线衍射对其进行了结构表征。该配合物在空间群p1的三斜体系中求解，单位胞参数为:a = 8.5657(4)Å， b = 10.9848(5)Å， c = 13.1681(6)Å， α = 112.617(1)˚，β = 99.646(1)˚，δ = 90.849(1)˚，Z = 2, V = 1123.28(9)Å 3。15675个实测反射的最终R值为R 1 = 0.0344。
{"title":"Guanidinium Bis(pyridine-2,6-dicarboxylato-N,O,O)manganese(II)","authors":"D. Boghaei, M. Najafpour","doi":"10.2116/ANALSCIX.24.X23","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X23","url":null,"abstract":"Numerous complexes of pyridinecarboxylic acids with transition metals have been investigated because of their interesting structural, redox and water oxidation properties. 1,2 Pyridine-2,6-dicarboxylic (dipicolinic) acid has been demonstrated in spores of aerobic and anaerobic bacteria. It is released during the germination of spores of aerobes. Pyridine-2,6-dicarboxylic forms a metal complex with divalent metal ions, especially with manganese and calcium. 3 Also the guanidinium cation has an important role in enzymes; for example, X-ray structural evidence places the guanidinium cation of the conserved arginine 357 residue of CP43 within a few Å to the Mn 4 Ca cluster of the water-oxidizing complex (WOC) in photosystem II. 4 The title complex was synthesized and structurally characterized by single-crystal X-ray diffraction. This complex was solved in the triclinic system, space group P 1 , with the following unit-cell parameters: a = 8.5657(4)Å, b = 10.9848(5)Å, c = 13.1681(6)Å, α = 112.617(1)˚, β = 99.646(1)˚, δ = 90.849(1)˚, Z = 2, V = 1123.28(9)Å 3 . The final R value was R 1 = 0.0344 for 15675 measured reflections.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"108 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87584199","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2008-01-01DOI: 10.2116/ANALSCIX.24.X297
Zhao-Lian Yu, Yuhan Fu, Jian-ge Wang, Sen‐Lan Li
The title compound was synthesized and characterized by elemental analysis, spectroscopic data such as IR, 1H NMR, 13C NMR, and X-ray diffraction analysis. The compound crystallizes in the orthorhombic crystal class in the space group Pbca. The final residual factor, R1, is 0.0510. The molecule has trans-stereochemistry and two chiral centers, and thus represents a racemic mixture.
{"title":"Synthesis, Characterization, and Crystal Structure of trans-3-Cyclohexylamino-4-methoxy-γ-butyrolactone","authors":"Zhao-Lian Yu, Yuhan Fu, Jian-ge Wang, Sen‐Lan Li","doi":"10.2116/ANALSCIX.24.X297","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X297","url":null,"abstract":"The title compound was synthesized and characterized by elemental analysis, spectroscopic data such as IR, 1H NMR, 13C NMR, and X-ray diffraction analysis. The compound crystallizes in the orthorhombic crystal class in the space group Pbca. The final residual factor, R1, is 0.0510. The molecule has trans-stereochemistry and two chiral centers, and thus represents a racemic mixture.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"140 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86585016","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The title compounds, [(iso-C4H9)2NH2][SnPh3(O2CCH(CH3)S)], crystallized in a monoclinic space group P21/n with the following cell parameters: a = 9.8537(2)A, b = 16.7775(3)A, c = 17.5845(3)A, β = 103.7740(10)°, V = 2823.48(9)A3, Z = 4 and Dx = 1.375 Mg m-3. The structure was refined to a final R value of 0.0222 for 5042 reflections [I > 2σ(I)]. The structure of the complex is ionic consisting of an anionic triphenyltin moiety and a cationic di-iso-butylammonium portion. In addition, a hydrogen bonding network between the cations and anions was observed.
题目化合物[(iso-C4H9)2NH2][SnPh3(O2CCH(CH3)S)]在单斜空间群P21/n中结晶，晶胞参数为:a = 9.8537(2) a, b = 16.7775(3) a, c = 17.5845(3) a， β = 103.7740(10)°，V = 2823.48(9)A3, Z = 4, Dx = 1.375 Mg m-3。对于5042次反射，该结构的最终R值为0.0222 [I > 2σ(I)]。该配合物的结构为离子结构，由阴离子的三苯基锡部分和阳离子的二异丁基铵部分组成。此外，还观察到阳离子和阴离子之间的氢键网络。
{"title":"Crystal Structure of Di-iso-butylammonium Thiolactatotriphenylstannate","authors":"Olaniran Atchade, Xueqing Song, R. Pike, G. Eng","doi":"10.2116/ANALSCIX.24.X77","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X77","url":null,"abstract":"The title compounds, [(iso-C4H9)2NH2][SnPh3(O2CCH(CH3)S)], crystallized in a monoclinic space group P21/n with the following cell parameters: a = 9.8537(2)A, b = 16.7775(3)A, c = 17.5845(3)A, β = 103.7740(10)°, V = 2823.48(9)A3, Z = 4 and Dx = 1.375 Mg m-3. The structure was refined to a final R value of 0.0222 for 5042 reflections [I > 2σ(I)]. The structure of the complex is ionic consisting of an anionic triphenyltin moiety and a cationic di-iso-butylammonium portion. In addition, a hydrogen bonding network between the cations and anions was observed.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"11 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79751925","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2008-01-01DOI: 10.2116/ANALSCIX.24.X173
M. Tabatabaee, M. Ghassemzadeh, Nazanin Soleimani
The title compound, C14H14N8S2·2C2H6OS, crystallizes in the monoclinic space group P21/c with a = 12.866(5), b = 8.126(3), c = 11.833(4)A, β = 101.239(9)°, Z = 2, Dx = 1.409 g cm-3. In the solid states, N2-H2A…O1 and C4-H4A…S1 hydrogen bonds link 2 molecules of solvent (Me2SO) to I.
该化合物C14H14N8S2·2C2H6OS在单斜空间群P21/c中结晶，a = 12.866(5)， b = 8.126(3)， c = 11.833(4) a， β = 101.239(9)°，Z = 2, Dx = 1.409 g cm-3。在固体状态下，N2-H2A…O1和C4-H4A…S1氢键将2分子溶剂(Me2SO)连接到I上。
{"title":"Structural Characterization of a New Schiff-Base Ligand, 1,4-Bis-(5-methyl-4-methylenamino-2,4-dihydro-[1,2,4]triazol-3-thion)-benzene [C14H14N8S2·2C2H6OS]","authors":"M. Tabatabaee, M. Ghassemzadeh, Nazanin Soleimani","doi":"10.2116/ANALSCIX.24.X173","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X173","url":null,"abstract":"The title compound, C14H14N8S2·2C2H6OS, crystallizes in the monoclinic space group P21/c with a = 12.866(5), b = 8.126(3), c = 11.833(4)A, β = 101.239(9)°, Z = 2, Dx = 1.409 g cm-3. In the solid states, N2-H2A…O1 and C4-H4A…S1 hydrogen bonds link 2 molecules of solvent (Me2SO) to I.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"359 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77409067","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2008-01-01DOI: 10.2116/ANALSCIX.24.X277
O. Amri, S. Abid, M. Rzaigui
The title compound, [2,6-(CH3)2C6H3NH3]6P6O18·4H2O, crystallizes in the monoclinic space group P21/c with the unit-cell parameters: a = 13.855(6), b = 17.383(5), c = 12.696(4)A, β = 92.15(4)°, V = 3135.5(19)A3, Z = 2 and Dx = 1.355 g cm-3. The atomic arrangement can be described by inorganic layers built of P6O18 rings and water molecules, parallel to the (b, c) plane and between which are located the 2,6-xylidinium cations. The grouping is maintained by different types of interactions (electrostatic, H-bonds and van der Waals).
化合物[2,6-(CH3)2C6H3NH3]6P6O18·4H2O在单斜空间群P21/c中结晶，晶胞参数为:a = 13.855(6)， b = 17.383(5)， c = 12.696(4) a， β = 92.15(4)°，V = 3135.5(19)A3, Z = 2, Dx = 1.355 g cm-3。原子排列可以用P6O18环和水分子组成的无机层来描述，这些无机层平行于(b, c)平面，在它们之间有2,6-木碱基离子。基团由不同类型的相互作用(静电、氢键和范德华)维持。
{"title":"Synthesis and Crystal Structure of 2,6-Xylidinium Cyclohexaphosphate Tetrahydrate","authors":"O. Amri, S. Abid, M. Rzaigui","doi":"10.2116/ANALSCIX.24.X277","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X277","url":null,"abstract":"The title compound, [2,6-(CH3)2C6H3NH3]6P6O18·4H2O, crystallizes in the monoclinic space group P21/c with the unit-cell parameters: a = 13.855(6), b = 17.383(5), c = 12.696(4)A, β = 92.15(4)°, V = 3135.5(19)A3, Z = 2 and Dx = 1.355 g cm-3. The atomic arrangement can be described by inorganic layers built of P6O18 rings and water molecules, parallel to the (b, c) plane and between which are located the 2,6-xylidinium cations. The grouping is maintained by different types of interactions (electrostatic, H-bonds and van der Waals).","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"35 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77416673","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2008-01-01DOI: 10.2116/ANALSCIX.24.X273
J. Jasinski, R. Butcher, M. Swamy, H. Yathirajan, K. Mohana, B. Narayana
The title compound, C15H14O3, crystallizes in the monoclinic space group P21/c with unit-cell parameters a = 12.8201(9), b = 12.3985(11), c = 7.6257(6)A, β = 90.930(9)°, Z = 4. The dihedral angle between the mean planes of the methyl-2benzoate ring and the benzyloxy ring is 8.0(2)°. Intermolecular hydrogen-bonding C-H…O interactions and π-π stacking interactions between nearby benzoate rings influence the twist angle between these two groups, and help to stabilize the crystal packing in the unit cell.
化合物C15H14O3在单斜空间群P21/c中结晶，晶胞参数a = 12.8201(9)， b = 12.3985(11)， c = 7.6257(6) a， β = 90.930(9)°，Z = 4。苯甲酸甲酯环和苯氧基环的平均平面之间的二面角为8.0(2)°。分子间氢键C-H - O相互作用和附近苯甲酸酯环之间的π-π堆积相互作用影响这两个基团之间的扭转角，有助于稳定晶胞内的晶体堆积。
{"title":"Crystal Structure of Methyl 2-(Benzyloxy)benzoate","authors":"J. Jasinski, R. Butcher, M. Swamy, H. Yathirajan, K. Mohana, B. Narayana","doi":"10.2116/ANALSCIX.24.X273","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X273","url":null,"abstract":"The title compound, C15H14O3, crystallizes in the monoclinic space group P21/c with unit-cell parameters a = 12.8201(9), b = 12.3985(11), c = 7.6257(6)A, β = 90.930(9)°, Z = 4. The dihedral angle between the mean planes of the methyl-2benzoate ring and the benzyloxy ring is 8.0(2)°. Intermolecular hydrogen-bonding C-H…O interactions and π-π stacking interactions between nearby benzoate rings influence the twist angle between these two groups, and help to stabilize the crystal packing in the unit cell.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"14 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74241323","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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