Information card for entry 8102239

Structure parameters

• Chemical name: diaqua-(1H-benzimidazole-5-carboxylato)-(oxydiacetato-O,O',O")-cadmium(II)
• Formula: C12 H13 Cd N2 O9
• Calculated formula: C12 H13 Cd N2 O9
• SMILES: [Cd]123([O](CC(=O)O2)CC(=O)O1)([OH2])([OH2])OC(=[O]3)c1ccc2[nH]cnc2c1
• Title of publication: Crystal structure of diaqua(1H-benzimidazole-5-carboxylato)(oxydiacetato-O,O',O")cadmium(II), Cd(H2O)2(C8H5N2O2)(C4H4O5)
• Authors of publication: Jian-Ge Wang; Long Tang; Feng Fu; Xiao-Ming Gao; Ji-Wu Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 1
• Pages of publication: 77
• a: 7.2799 ± 0.0007 Å
• b: 8.6973 ± 0.0008 Å
• c: 12.1942 ± 0.0011 Å
• α: 73.203 ± 0.001°
• β: 86.81 ± 0.001°
• γ: 87.284 ± 0.001°
• Cell volume: 737.6 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0374
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No