Information card for entry 4502708

Structure parameters

• Formula: C42 H46 N10 O12 S4 Zn2
• Calculated formula: C42 H40 N10 O12 S4 Zn2
• SMILES: C1(=O)CSc2[n](c3c(cccc3)[nH]2)[Zn]2([n]3c([nH]c4c3cccc4)SCC(=O)O2)OC(=O)CSc2[n](c3c(cccc3)[nH]2)[Zn]2(O1)[n]1c([nH]c3c1cccc3)SCC(=O)O2.O=CN(C)C.O.N(C)(C)C=O.O
• Title of publication: Zeolite-like Metal−Organic Framework Based on a Flexible 2-(1H-benzimidazol-2-ylthio)acetic Ligand: Synthesis, Structures, and Properties
• Authors of publication: Yu, Qun; Zeng, Yong-Fei; Zhao, Jiong-Peng; Yang, Qian; Bu, Xian-He
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 1878
• a: 12.301 ± 0.003 Å
• b: 14.738 ± 0.003 Å
• c: 13.376 ± 0.003 Å
• α: 90°
• β: 96.07 ± 0.03°
• γ: 90°
• Cell volume: 2411.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1991
• Residual factor for significantly intense reflections: 0.1086
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No