Information card for entry 4314209

Structure parameters

• Formula: C4 H18 Ca Cl2 O8
• Calculated formula: C4 H18 Ca Cl2 O8
• SMILES: [Ca]1([OH2])([OH2])([OH2])([OH2])[OH][C@@H](C[OH]1)[C@@H](C[OH]1)[OH][Ca]12([OH2])([OH2])([OH2])([OH2])[OH][C@@H](C[OH]2)[C@@H](CO)O.[Cl-].[Cl-].[Cl-].[Cl-]
• Title of publication: Interactions between Metal Ions and Carbohydrates. Coordination Behavior of Neutral Erythritol to Ca(II) and Lanthanide Ions
• Authors of publication: Limin Yang; Yunlan Su; Yizhuang Xu; Zheming Wang; Zonghui Guo; Shifu Weng; Chunhua Yan; Shiwei Zhang; Jinguang Wu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5844 - 5856
• a: 12.8561 ± 0.0005 Å
• b: 10.6094 ± 0.0005 Å
• c: 9.1925 ± 0.0004 Å
• α: 90°
• β: 92.93 ± 0.003°
• γ: 90°
• Cell volume: 1252.18 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No