Information card for entry 2233433

Structure parameters

• Chemical name: Bis{1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-imidazole- κ<i>N</i>^3^}bis(3,5-dicarboxybenzoato-κ<i>O</i>^1^)zinc octahydrate
• Formula: C40 H46 N8 O20 Zn
• Calculated formula: C40 H46 N8 O20 Zn
• SMILES: c1[n]([Zn]([n]2cn(cc2)Cc2nc3c(cccc3)[nH]2)(OC(=O)c2cc(cc(c2)C(=O)O)C(=O)O)OC(=O)c2cc(cc(c2)C(=O)O)C(=O)O)ccn1Cc1nc2c(cccc2)[nH]1.O.O.O.O.O.O.O.O
• Title of publication: Bis{1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-imidazole-κ<i>N</i>^3^}bis(3,5-dicarboxybenzoato-κ<i>O</i>^1^)zinc octahydrate
• Authors of publication: Zhao, Lei; Liu, Bingtao; Li, Ting; Meng, Xiangru
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: m162
• a: 20.87 ± 0.004 Å
• b: 15.008 ± 0.003 Å
• c: 15.472 ± 0.003 Å
• α: 90°
• β: 109.51 ± 0.03°
• γ: 90°
• Cell volume: 4567.8 ± 1.8 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: 0.0572
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes