Information card for entry 4346529

Structure parameters

• Formula: C8 H16 Ca O9 P2
• Calculated formula: C8 H16 Ca O9 P2
• SMILES: C(c1ccc(CP(=O)([O-])O)cc1)P(=O)(O)[O-].[Ca]([OH2])([OH2])[OH2]
• Title of publication: Calcium Phosphonate Frameworks for Treating Bone Tissue Disorders.
• Authors of publication: Shi, Fa-Nian; Almeida, José C; Helguero, Luisa A.; Fernandes, Maria H. V.; Knowles, Jonathan C.; Rocha, João
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 20
• Pages of publication: 9929 - 9935
• a: 22.6399 ± 0.0006 Å
• b: 7.0842 ± 0.0002 Å
• c: 9.1112 ± 0.0003 Å
• α: 90°
• β: 103.858 ± 0.002°
• γ: 90°
• Cell volume: 1418.77 ± 0.07 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No