Information card for entry 2226229

Structure parameters

• Common name: imidazol-2-ylphenylphosphinic acid hydrate
• Chemical name: (imidazolium-2-yl)phenylphosphinate monohydrate
• Formula: C9 H11 N2 O3 P
• Calculated formula: C9 H11 N2 O3 P
• SMILES: P(=O)([O-])(c1[nH]cc[nH+]1)c1ccccc1.O
• Title of publication: The betainic form of (imidazol-2-yl)phenylphosphinic acid hydrate
• Authors of publication: Kunz, Peter C.; Frank, Walter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1440
• a: 8.589 ± 0.0006 Å
• b: 12.1091 ± 0.0007 Å
• c: 10.9534 ± 0.0007 Å
• α: 90°
• β: 111.766 ± 0.007°
• γ: 90°
• Cell volume: 1057.99 ± 0.13 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0466
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes