Information card for entry 4314211

Structure parameters

• Formula: C4 H10 Ca N2 O10
• Calculated formula: C8 H20 Ca2 N4 O20
• SMILES: [Ca]123(ON(=O)=[O]1)(ON(=O)=[O]2)[OH]C[C@H]([OH]3)[C@@H](C[OH]1)[OH][Ca]1234(ON(=O)=[O]4)(ON(=O)=[O]2)[OH]C[C@H]([OH]3)[C@@H](CO)O
• 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: 12.602 ± 0.003 Å
• b: 8.0889 ± 0.0016 Å
• c: 10.521 ± 0.002 Å
• α: 90°
• β: 99.49 ± 0.03°
• γ: 90°
• Cell volume: 1057.8 ± 0.4 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: 0.0445
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No