Information card for entry 4115722

Structure parameters

• Formula: C12 H17 Ca Na O21 P2
• Calculated formula: C12 H17 Ca Na O21 P2
• SMILES: [Ca]123456([O]=C(O)CC([O]2P(=O)([OH]3)[O-])(CC(=O)O)C(=[O]1)O)([O]=C(O)CC([O]4P(=O)(O5)[O-])(CC(=O)O)C(=[O]6)O)[OH2].[Na+]
• Title of publication: A Crystallographically Characterized Nine-Coordinate Calcium-Phosphocitrate Complex as Calcification Inhibitor in Vivo
• Authors of publication: Konstantinos D. Demadis; John D. Sallis; Raphael G. Raptis; Peter Baran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 10129 - 10130
• a: 22.331 ± 0.003 Å
• b: 7.9655 ± 0.001 Å
• c: 13.2329 ± 0.0016 Å
• α: 90°
• β: 107.877 ± 0.002°
• γ: 90°
• Cell volume: 2240.2 ± 0.5 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 6
• 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: 0.0303
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No