Information card for entry 2006516

Structure parameters

• Chemical name: calcium D-3-phoshoglycerate tetrahydrate
• Formula: C3 H13 Ca O11 P
• Calculated formula: C3 H13 Ca O11 P
• SMILES: [Ca]([OH2])([OH2])([OH2])([OH2])OP(=O)(O)OC[C@@H]([OH]1)C(=[O])O[Ca]1([OH2])([OH2])([OH2])([OH2])OP(=O)(O)OC[C@@H](O)C(=O)[O-]
• Title of publication: Calcium <small>D</small>-3-Phosphoglycerate Tetrahydrate at 85K
• Authors of publication: Jerzykiewicz, Lucjan B.; Lis, T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1249 - 1251
• a: 5.751 ± 0.002 Å
• b: 7.718 ± 0.003 Å
• c: 12.469 ± 0.004 Å
• α: 90°
• β: 102.76 ± 0.03°
• γ: 90°
• Cell volume: 539.8 ± 0.3 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for all reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.055
• Goodness-of-fit parameter for all reflections: 1.076
• Goodness-of-fit parameter for significantly intense reflections: 1.078
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No