Information card for entry 2108168

Structure parameters

• Common name: Phosphoric acid
• Chemical name: Phosphoric acid
• Formula: D3 O4 P
• Calculated formula: D3 O4 P
• SMILES: P(=O)(O[2H])(O[2H])O[2H]
• Title of publication: A new high-pressure polymorph of phosphoric acid
• Authors of publication: Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 6
• Pages of publication: 1068 - 1074
• a: 5.7466 ± 0.0008 Å
• b: 4.8378 ± 0.0007 Å
• c: 11.6028 ± 0.0015 Å
• α: 90°
• β: 95.107 ± 0.013°
• γ: 90°
• Cell volume: 321.29 ± 0.08 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Cell measurement pressure: 0.04 kPa
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• RFsqd: 0.3058
• Goodness-of-fit parameter for all reflections: 0.87
• Method of determination: powder diffraction
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No