Information card for entry 2219016

Structure parameters

• Chemical name: Triaqua(3-carboxy-5-sulfonatobenzoato-κ<i>O</i>^1^)(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')cobalt(II) monohydrate
• Formula: C20 H20 Co N2 O11 S
• Calculated formula: C20 H20 Co N2 O11 S
• SMILES: [Co]1([n]2cccc3ccc4ccc[n]1c4c23)(OC(=O)c1cc(S(=O)(=O)[O-])cc(c1)C(=O)O)([OH2])([OH2])[OH2].O
• Title of publication: Triaqua(3-carboxy-5-sulfonatobenzoato-κ<i>O</i>^1^)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II) monohydrate
• Authors of publication: Zhang, Bing-Yu; Nie, Jing-Jing; Xu, Duan-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m986
• a: 10.9968 ± 0.0013 Å
• b: 13.9358 ± 0.0018 Å
• c: 15.87 ± 0.002 Å
• α: 90°
• β: 109.645 ± 0.014°
• γ: 90°
• Cell volume: 2290.5 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0948
• 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: Yes