Information card for entry 2300210

Structure parameters

• Formula: C2 H2 Ca O5
• Calculated formula: C2 H2 Ca O5
• SMILES: [Ca+2].[O-]C(=O)C(=O)[O-].O
• Title of publication: Examination of whewellite kidney stones by scanning electron microscopy and powder neutron diffraction techniques
• Authors of publication: Daudon, Michel; Bazin, Dominique; André, Gilles; Jungers, Paul; Cousson, Alain; Chevallier, Pierre; Véron, Emmanuel; Matzen, Guy
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2009
• Journal volume: 42
• Journal issue: 1
• Pages of publication: 109 - 115
• a: 6.316 ± 0.005 Å
• b: 14.541 ± 0.003 Å
• c: 10.116 ± 0.002 Å
• α: 90°
• β: 109 ± 0.3°
• γ: 90°
• Cell volume: 878.4 ± 1.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0737
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1046
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.8302 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes