Information card for entry 8102662

Structure parameters

• Chemical name: bis[(1-(4-carboxyphenyl)-5-mercapto-1H-tetrazole)-(1,10-phenanthroline)] cadmium (II), [Cd(C~8~H~5~N~4~O~2~S)~2~(C~12~H~8~N~2~)~2~]
• Formula: C40 H26 Cd N12 O4 S2
• Calculated formula: C40 H26 Cd N12 O4 S2
• SMILES: [Cd]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)(Sc1n(c2ccc(cc2)C(=O)O)nnn1)Sc1n(c2ccc(cc2)C(=O)O)nnn1
• Title of publication: Crystal structure of bis[(1-(4-carboxyphenyl)-5-mercapto-1H-tetrazole)-(1,10-phenanthroline)]cadmium(II), Cd(C8H5N4O2S)2(C12H8N2)2
• Authors of publication: Min Hu; Rui Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 1
• Pages of publication: 185
• a: 23.4169 ± 0.0019 Å
• b: 10.9564 ± 0.0009 Å
• c: 16.024 ± 0.0013 Å
• α: 90°
• β: 109.654 ± 0.001°
• γ: 90°
• Cell volume: 3871.7 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.074
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No