Information card for entry 2207302

Structure parameters

• Chemical name: Aquabis(1,10-phenanthroline)(3-sulfonatobenzoato)cadmium(II) tetrahydrate
• Formula: C31 H30 Cd N4 O10 S
• Calculated formula: C31 H30 Cd N4 O10 S
• SMILES: [Cd]123([n]4cccc5ccc6ccc[n]1c6c45)([n]1cccc4ccc5ccc[n]2c5c14)(OC(=[O]3)c1cc(S(=O)(=O)[O-])ccc1)[OH2].O.O.O.O
• Title of publication: Aquabis(1,10-phenanthroline)(3-sulfonatobenzoato)cadmium(II) tetrahydrate
• Authors of publication: Chen, Jian-Mei; Zhu, Long-Guan; Cai, Guo-Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: m2324 - m2326
• a: 10.0335 ± 0.001 Å
• b: 11.8829 ± 0.0012 Å
• c: 14.396 ± 0.0015 Å
• α: 77.925 ± 0.001°
• β: 74.887 ± 0.001°
• γ: 79.37 ± 0.001°
• Cell volume: 1604.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No