Information card for entry 2108158

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: 5.707 ± 0.002 Å
• b: 4.82 ± 0.002 Å
• c: 11.436 ± 0.002 Å
• α: 90°
• β: 94.75 ± 0.05°
• γ: 90°
• Cell volume: 313.5 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Cell measurement pressure: 0.5 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
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.186
• Weighted residual factors for all reflections included in the refinement: 0.2169
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No