Information card for entry 2207699

Structure parameters

• Chemical name: Bis(μ-3-carboxylatophenoxyacetato)bis[aquabis(1H-benzimidazole)dicadmium(II)] dihydrate
• Formula: C46 H44 Cd2 N8 O14
• Calculated formula: C46 H44 Cd2 N8 O14
• SMILES: c1[n](c2ccccc2[nH]1)[Cd]12([n]3c[nH]c4c3cccc4)(OC(=O)COc3cccc(c3)C3=[O][Cd](O3)([n]3c[nH]c4ccccc34)([n]3c[nH]c4c3cccc4)(OC(=O)COc3cccc(c3)C(=[O]1)O2)[OH2])[OH2].O.O
• Title of publication: Bis(μ-3-carboxylatophenoxyacetato)bis[aquabis(1<i>H</i>-benzimidazole)cadmium(II)] dihydrate
• Authors of publication: Zhao, Hui; Huo, Li-Hua; Gao, Shan; Zhao, Jing-Gui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: m2686 - m2688
• a: 15.744 ± 0.003 Å
• b: 10.956 ± 0.002 Å
• c: 15.094 ± 0.003 Å
• α: 90°
• β: 114.74 ± 0.03°
• γ: 90°
• Cell volume: 2364.6 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0667
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes