Information card for entry 2017938

Structure parameters

• Chemical name: Hexaaquacobalt(II) bis[hydrogen bis(4-carboxyphenylphosphonate)] dihydrate
• Formula: C28 H42 Co O28 P4
• Calculated formula: C28 H42 Co O28 P4
• SMILES: c1(ccc(cc1)C(=O)O)P(=O)([O-])O.c1(ccc(cc1)C(=O)O)P(=O)(O)O.[Co]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.c1(ccc(cc1)C(=O)O)P(=O)([O-])O.c1(ccc(cc1)C(=O)O)P(=O)(O)O.O
• Title of publication: Hexaaquacobalt(II) bis[hydrogen bis(4-carboxyphenylphosphonate)] dihydrate
• Authors of publication: Wilk, Magdalena; Janczak, Jan; Videnova-Adrabinska, Veneta
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: m9 - m12
• a: 21.053 ± 0.004 Å
• b: 7.203 ± 0.0014 Å
• c: 13.37 ± 0.003 Å
• α: 90°
• β: 92 ± 0.01°
• γ: 90°
• Cell volume: 2026.3 ± 0.7 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: 0.0819
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes