Information card for entry 2310163

Structure parameters

• Formula: C4 H16 Ca O12
• Calculated formula: C4 H16 Ca O12
• SMILES: C(=O)([C@H](O)[C@H](C(=O)[O-])O)[O-].[Ca+2].O.O.O.O.O.O
• Title of publication: Calcium tartrate esahydrate, CaC4H4O6·6H2O: a structural and spectroscopic study.
• Authors of publication: Ventruti, Gennaro; Scordari, Fernando; Bellatreccia, Fabio; Della Ventura, Giancarlo; Sodo, Armida
• Journal of publication: Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: 68 - 73
• a: 7.739 ± 0.0001 Å
• b: 12.803 ± 0.0002 Å
• c: 5.829 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 577.551 ± 0.015 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 0.68
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes