Information card for entry 2237707

Structure parameters

• Chemical name: Bis{1-[(1<i>H</i>-benzimidazol-1-yl)methyl]-1<i>H</i>-imidazole-κ<i>N</i>^3^}bis(3,5-dicarboxybenzoato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)nickel(II) octahydrate
• Formula: C40 H46 N8 Ni O20
• Calculated formula: C40 H46 N8 Ni O20
• SMILES: O1C(=[O][Ni]21([n]1cn(cc1)Cc1[nH]c3c(cccc3)n1)([n]1cn(cc1)Cc1[nH]c3c(cccc3)n1)[O]=C(O2)c1cc(cc(c1)C(=O)O)C(=O)O)c1cc(cc(c1)C(=O)O)C(=O)O.O.O.O.O.O.O.O.O
• Title of publication: Bis{1-[(1<i>H</i>-benzimidazol-1-yl)methyl]-1<i>H</i>-imidazole-κ<i>N</i>^3^}bis(3,5-dicarboxybenzoato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)nickel(II) octahydrate
• Authors of publication: Jia, Yong-Yan; Fan, Jing-Jing; Yin, Xiang-Ge; Zhao, Wen-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: m184
• a: 20.623 ± 0.004 Å
• b: 14.626 ± 0.003 Å
• c: 15.471 ± 0.003 Å
• α: 90°
• β: 104.03 ± 0.03°
• γ: 90°
• Cell volume: 4527.3 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes