Information card for entry 2108159

Structure parameters

• Common name: Phosphoric acid
• Chemical name: Phosphoric acid
• Formula: H3 O4 P
• Calculated formula: H3 O4 P
• SMILES: P(=O)(O)(O)O
• 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: 4.619 ± 0.005 Å
• b: 8.479 ± 0.017 Å
• c: 14.38 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 563.2 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Cell measurement pressure: 1.8 kPa
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.169
• Residual factor for significantly intense reflections: 0.1219
• Weighted residual factors for significantly intense reflections: 0.2702
• Weighted residual factors for all reflections included in the refinement: 0.3223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No