Information card for entry 2019651

Structure parameters

• Chemical name: Calcium pyrophosphate monohydrate
• Formula: Ca2 H2 O8 P2
• Calculated formula: Ca2 H2 O8 P2
• SMILES: [O-]P(=O)([O-])OP(=O)([O-])[O-].O.[Ca+2].[Ca+2]
• Title of publication: Structure of the calcium pyrophosphate monohydrate phase (Ca~2~P~2~O~7~·H~2~O): towards understanding the dehydration process in calcium pyrophosphate hydrates
• Authors of publication: Gras, Pierre; Ratel-Ramond, Nicolas; Teychéné, Sébastien; Rey, Christian; Elkaim, Erik; Biscans, Béatrice; Sarda, Stéphanie; Combes, Christèle
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• a: 10.16 ± 0.14 Å
• b: 6.97 ± 0.05 Å
• c: 10.77 ± 0.1 Å
• α: 90°
• β: 114.4 ± 0.4°
• γ: 90°
• Cell volume: 695 ± 13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.0812
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes