Information card for entry 4314208

Structure parameters

• Formula: C4 H18 Ca2 Cl4 O8
• Calculated formula: C4 H18 Ca2 Cl4 O8
• SMILES: [OH]1[C@@H]([C@H](C[OH]2)[OH][Ca]2(Cl)(Cl)([OH2])[OH2])C[OH][Ca]1(Cl)(Cl)([OH2])[OH2]
• 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: 6.195 ± 0.0002 Å
• b: 5.9745 ± 0.0002 Å
• c: 21.3602 ± 0.001 Å
• α: 90°
• β: 92.4364 ± 0.0014°
• γ: 90°
• Cell volume: 789.87 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No