Information card for entry 4508553

Structure parameters

• Common name: Calcium Urate Hexahydrate
• Formula: C10 H18 Ca N8 O12
• Calculated formula: C10 H18 Ca N8 O12
• SMILES: [Ca]1(OC2NC(=O)C3NC(=O)NC=3[N]1=2)([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[O-]C1NC(=O)C2=C(N=1)NC(=O)N2
• Title of publication: Calcium Urate Hexahydrate
• Authors of publication: Presores, Janeth B.; Cromer, Katherine E.; Capacci-Daniel, Christina; Swift, Jennifer A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 5162
• a: 12.543 ± 0.003 Å
• b: 6.6222 ± 0.0016 Å
• c: 22.218 ± 0.005 Å
• α: 90°
• β: 105.99 ± 0.003°
• γ: 90°
• Cell volume: 1774.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No