Information card for entry 2108293

Structure parameters

• Formula: C12 H22 Ca O12
• Calculated formula: C12 H22 Ca O12
• SMILES: [Ca+2].[O-]C(=O)[C@](O)(C[C@H](O)CO)CO.[O-]C(=O)[C@](O)(C[C@H](O)CO)CO
• 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: 6.7573 ± 0.0004 Å
• b: 19.5874 ± 0.001 Å
• c: 5.7344 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 758.99 ± 0.15 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0333
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes