Information card for entry 4503165

Structure parameters

• Formula: C12 H8 Ca2 O6
• Calculated formula: C12 H8 Ca2 O6
• SMILES: c1(C(=O)[O-])cc2c(cc(C(=O)[O-])cc2)cc1.[OH-].[OH-].[Ca+2].[Ca+2]
• Title of publication: Hydrothermal Crystallization of Three Calcium-Based Hybrid Solids with 2,6-Naphthalene- or 4,4′-Biphenyl-Dicarboxylates
• Authors of publication: Volkringer, Christophe; Marrot, Jérôme; Férey, Gérard; Loiseau, Thierry
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 685
• a: 12.627 ± 0.002 Å
• b: 7.8053 ± 0.0013 Å
• c: 5.8555 ± 0.001 Å
• α: 90°
• β: 95.954 ± 0.003°
• γ: 90°
• Cell volume: 573.99 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0454
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No