Information card for entry 2104367

Structure parameters

• Common name: Calcium tartrate tetrahydrate
• Chemical name: Calcium tartrate tetrahydrate
• Formula: C4 H12 Ca O10
• Calculated formula: C4 H12 Ca O10
• SMILES: [Ca]1([OH2])([OH2])([OH2])([OH2])OC(=O)[C@H]([OH]1)[C@@H]([OH]1)C(=O)O[Ca]12([OH2])([OH2])([OH2])([OH2])OC(=O)[C@H]([OH]2)[C@@H](O)C(=O)[O-].[Ca]1([OH2])([OH2])([OH2])([OH2])OC(=O)[C@@H]([OH]1)[C@H]([OH]1)C(=O)O[Ca]12([OH2])([OH2])([OH2])([OH2])OC(=O)[C@@H]([OH]2)[C@H](O)C(=O)[O-]
• Title of publication: Racemic calcium tartrate tetrahydrate [form (II)] in rat urinary stones
• Authors of publication: Le Bail, A.; Bazin, D.; Daudon, M.; Brochot, A.; Robbez-Masson, V.; Maisonneuve, V.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: 350 - 354
• a: 6.241 ± 0.002 Å
• b: 8.214 ± 0.003 Å
• c: 10.411 ± 0.005 Å
• α: 94.92 ± 0.04°
• β: 106 ± 0.05°
• γ: 107.55 ± 0.03°
• Cell volume: 480.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1122
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes