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}
Pub Date : 2008-01-01DOI: 10.2116/ANALSCIX.24.X259
P. Kanwal, V. Gupta, P. Sharma, N. Satti, K. A. Suri, G. Qazi
The title compound, 3-ethyl-2-methyl-1H-[1,10]phenanthrolin-4-one, C15H14N2O, crystallizes in the monoclinic space group P21/n with unit-cell parameters: a = 8.1941(8), b = 12.3569(12), c = 11.9673(12)A, β = 105.214(2)°, Z = 4. The crystal structure was solved by direct methods using single-crystal X-ray diffraction data collected at 100 K and refined by full-matrix least-squares procedures to a final R-value of 0.0577 for 1818 observed reflections. There is a strong intramolecular hydrogen bond between the two phenanthroline N atoms. The characteristic pattern observed in the packing diagram is the appearance of chains of molecules packed together to form well-defined layers.
标题化合物3-乙基-2-甲基- 1h -[1,10]phenanthrolin-4-one, C15H14N2O在单斜空间群P21/n中结晶，单位胞参数为:a = 8.1941(8)， b = 12.3569(12)， c = 11.9673(12) a， β = 105.214(2)°，Z = 4。利用在100 K下收集的单晶x射线衍射数据，通过全矩阵最小二乘程序对1818个观测反射的最终r值进行了优化，得到了0.0577的晶体结构。在两个邻菲罗啉N原子之间存在很强的分子内氢键。在包装图中观察到的特征图案是分子链的外观，这些分子链聚集在一起形成定义良好的层。
{"title":"Crystal Structure of 3-Ethyl-2-methyl-1H-[1,10]phenanthrolin-4-one","authors":"P. Kanwal, V. Gupta, P. Sharma, N. Satti, K. A. Suri, G. Qazi","doi":"10.2116/ANALSCIX.24.X259","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X259","url":null,"abstract":"The title compound, 3-ethyl-2-methyl-1H-[1,10]phenanthrolin-4-one, C15H14N2O, crystallizes in the monoclinic space group P21/n with unit-cell parameters: a = 8.1941(8), b = 12.3569(12), c = 11.9673(12)A, β = 105.214(2)°, Z = 4. The crystal structure was solved by direct methods using single-crystal X-ray diffraction data collected at 100 K and refined by full-matrix least-squares procedures to a final R-value of 0.0577 for 1818 observed reflections. There is a strong intramolecular hydrogen bond between the two phenanthroline N atoms. The characteristic pattern observed in the packing diagram is the appearance of chains of molecules packed together to form well-defined layers.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"72 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72885720","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.X229
M. K. Rofouei, Tahereh Hashempur
The crystal structure of [Cu2I2L2], L = 1,3-bis(2-methoxyphenyl)triazene was determined by X-ray diffraction. The complex crystallizes in the monoclinic system, space group P21/c with a = 9.0976(8), b = 12.4229(12), c = 14.4204(11)A, β = 106.582(3)°, V = 1562.0(2)A3, Z = 2. The structure was solved by the full-matrix least-squares on F2 and had a refined R value of 0.0245 for 3486 reflections (I > 2σ(I)). The Cu2I2 moiety is coordinated by two molecules of the ligand via azide nitrogen and oxygen from a methoxy group in a trigonal pyramidal geometry.
用x射线衍射法测定了[Cu2I2L2]， L = 1,3-双(2-甲氧基苯基)三氮杂烯的晶体结构。该配合物在单斜晶系中结晶，空间群为P21/c, a = 9.0976(8)， b = 12.4229(12)， c = 14.4204(11) a， β = 106.582(3)°，V = 1562.0(2)A3, Z = 2。利用全矩阵最小二乘在F2上求解，得到3486次反射(I > 2σ(I))的精确R值为0.0245。Cu2I2部分由两个配体分子通过叠氮氮和甲氧基氧在三角锥体几何结构中配位。
{"title":"Synthesis and Crystal Structure of Bis[1,3-bis(2-methoxyphenyl)triazene]-copper(I) Iodide","authors":"M. K. Rofouei, Tahereh Hashempur","doi":"10.2116/ANALSCIX.24.X229","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X229","url":null,"abstract":"The crystal structure of [Cu2I2L2], L = 1,3-bis(2-methoxyphenyl)triazene was determined by X-ray diffraction. The complex crystallizes in the monoclinic system, space group P21/c with a = 9.0976(8), b = 12.4229(12), c = 14.4204(11)A, β = 106.582(3)°, V = 1562.0(2)A3, Z = 2. The structure was solved by the full-matrix least-squares on F2 and had a refined R value of 0.0245 for 3486 reflections (I > 2σ(I)). The Cu2I2 moiety is coordinated by two molecules of the ligand via azide nitrogen and oxygen from a methoxy group in a trigonal pyramidal geometry.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"38 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77699451","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 N,N′-o-phenylenebis(salicylideneimine) (Salophen) macrocycle with a solvent was prepared and its crystal structure was analyzed. In the structure, an acetonitrile is stabilized in the cavity of the salophen macrocycle by hydrogen bonds. In the packing, intermolecular C-H…O, C-H…N, O-H…N hydrogen bondings, C-H…π interactions, and π…π stacking interactions were observed.
{"title":"Crystal Structure of N,N′-o-Phenylenebis(salicylideneimine) (Salophen) with a Solvent","authors":"Il Yoon, T. Shimizu, M. Asakawa","doi":"10.2116/ANALSCIX.24.X11","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X11","url":null,"abstract":"A N,N′-o-phenylenebis(salicylideneimine) (Salophen) macrocycle with a solvent was prepared and its crystal structure was analyzed. In the structure, an acetonitrile is stabilized in the cavity of the salophen macrocycle by hydrogen bonds. In the packing, intermolecular C-H…O, C-H…N, O-H…N hydrogen bondings, C-H…π interactions, and π…π stacking interactions were observed.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"312 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76275861","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}
Pub Date : 2008-01-01DOI: 10.2116/ANALSCIX.24.X211
O. Şahin, O. Büyükgüngör, D. A. Köse, B. Zümreoğlu-Karan
The title compound, tetraquaorotatonickel(II) monohydrate, C5H12N2O9Ni, crystallizes in the monoclinic space group P1 with the following unit-cell parameters: a = 7.2282(4)A, b = 8.2959(4)A, c = 10.0611(5)A, α = 80.115(4)°, β = 70.479(4)°, γ = 65.779(4)° and Z = 2. The NiII ion is coordinated by a deprotonated N atom and the carboxylate O atom of the orotate ligand and four aqua ligands in a distorted octahedral geometry. Intermolecular N-H…O and O-H…O hydrogen bonds produce R22(8), R22(12), R22(16), R32(8), R43(8) and R44(12) rings, which lead to a one-dimensional polymeric chains. An extensive three-dimensional network of N-H…O and O-H…O hydrogen bonds, π-π and N-H…π interactions are responsible for crystal stabilization.
标题化合物C5H12N2O9Ni在单斜空间群P1中结晶，晶胞参数为:a = 7.2282(4) a, b = 8.2959(4) a, c = 10.0611(5) a， α = 80.115(4)°，β = 70.479(4)°，γ = 65.779(4)°，Z = 2。NiII离子是由一个去质子化的N原子和一个羧酸O原子配位的旋合配体和四个水配体在一个扭曲的八面体几何。分子间N-H…O和O- h…O氢键形成R22(8)、R22(12)、R22(16)、R32(8)、R43(8)和R44(12)环，形成一维聚合物链。N-H…O和O- h…O氢键、π-π和N-H…π相互作用的广泛三维网络是晶体稳定的原因。
{"title":"Synthesis and Crystal Structure of Tetraquaorotatonickel(II) Monohydrate","authors":"O. Şahin, O. Büyükgüngör, D. A. Köse, B. Zümreoğlu-Karan","doi":"10.2116/ANALSCIX.24.X211","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X211","url":null,"abstract":"The title compound, tetraquaorotatonickel(II) monohydrate, C5H12N2O9Ni, crystallizes in the monoclinic space group P1 with the following unit-cell parameters: a = 7.2282(4)A, b = 8.2959(4)A, c = 10.0611(5)A, α = 80.115(4)°, β = 70.479(4)°, γ = 65.779(4)° and Z = 2. The NiII ion is coordinated by a deprotonated N atom and the carboxylate O atom of the orotate ligand and four aqua ligands in a distorted octahedral geometry. Intermolecular N-H…O and O-H…O hydrogen bonds produce R22(8), R22(12), R22(16), R32(8), R43(8) and R44(12) rings, which lead to a one-dimensional polymeric chains. An extensive three-dimensional network of N-H…O and O-H…O hydrogen bonds, π-π and N-H…π interactions are responsible for crystal stabilization.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"76 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74459590","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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