Information card for entry 2239402

Structure parameters

• Chemical name: Methylphosphonic acid
• Formula: C H5 O3 P
• Calculated formula: C H5 O3 P
• SMILES: P(=O)(O)(O)C
• Title of publication: Methylphosphonic acid, CH~3~PO(OH)~2~
• Authors of publication: Reuter, Hans; Reichelt, Martin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o353
• a: 15.1015 ± 0.0008 Å
• b: 5.7704 ± 0.0003 Å
• c: 9.9549 ± 0.0006 Å
• α: 90°
• β: 108.262 ± 0.002°
• γ: 90°
• Cell volume: 823.79 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0322
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes