Information card for entry 2233663

Structure parameters

• Chemical name: Diaquabis{1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-1,2,4-triazole- κ<i>N</i>^4^}bis(2,4,5-tricarboxybenzoato-κ<i>O</i>^1^)cadmium dihydrate
• Formula: C40 H36 Cd N10 O20
• Calculated formula: C40 H36 Cd N10 O20
• SMILES: C(=O)(c1c(C(=O)O)cc(C(=O)O)c(C(=O)O)c1)O[Cd]([n]1cnn(c1)Cc1nc2ccccc2[nH]1)([n]1cnn(c1)Cc1nc2ccccc2[nH]1)(OC(=O)c1c(C(=O)O)cc(C(=O)O)c(C(=O)O)c1)([OH2])[OH2].O.O
• Title of publication: Diaquabis{1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-1,2,4-triazole-κ<i>N</i>^4^}bis(2,4,5-tricarboxybenzoato-κ<i>O</i>^1^)cadmium dihydrate
• Authors of publication: Zhao, Lei; Liu, Bingtao; Jin, Guanghua; Meng, Xiangru
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: m139 - m140
• a: 7.7005 ± 0.0015 Å
• b: 8.6131 ± 0.0017 Å
• c: 17.46 ± 0.003 Å
• α: 75.98 ± 0.03°
• β: 82.55 ± 0.03°
• γ: 70.6 ± 0.03°
• Cell volume: 1058.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes