Information card for entry 2233130

Structure parameters

• Chemical name: Pentaaqua(5-carboxypyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>^2^)(pyridine- 2,5-dicarboxylato-κ^2^<i>N</i>,<i>O</i>^2^)cerium(III) tetrahydrate
• Formula: C14 H25 Ce N2 O17
• Calculated formula: C14 H25 Ce N2 O17
• SMILES: [Ce]12(OC(=O)c3[n]1cc(cc3)C(=O)[O-])(OC(=O)c1[n]2cc(cc1)C(=O)O)([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O
• Title of publication: Pentaaqua(5-carboxypyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>^2^)(pyridine-2,5-dicarboxylato-κ^2^<i>N</i>,<i>O</i>^2^)cerium(III) tetrahydrate
• Authors of publication: Ma, Ning; Zhang, Tong; Yang, Guang-Rui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: m41 - m42
• a: 14.0652 ± 0.001 Å
• b: 9.6485 ± 0.0007 Å
• c: 33.345 ± 0.002 Å
• α: 90°
• β: 93.65 ± 0.001°
• γ: 90°
• Cell volume: 4516 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0235
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes