Information card for entry 2108292

Structure parameters

• Formula: C12 H24 Ca O15
• Calculated formula: C12 H24 Ca O15
• SMILES: [Ca+2].O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[O-]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O
• Title of publication: Crystal and solution structures of calcium complexes relevant to problematic waste disposal: calcium gluconate and calcium isosaccharinate
• Authors of publication: Bugris, V.; Dudás, Cs.; Kutus, B.; Harmat, V.; Csankó, K.; Brockhauser, S.; Pálinkó, I.; Turner, Peter; Sipos, P.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• a: 6.71198 ± 0.00009 Å
• b: 13.3641 ± 0.00017 Å
• c: 19.5439 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1753.08 ± 0.04 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes