Information card for entry 2235922

Structure parameters

• Chemical name: (1-Methyl-1<i>H</i>-imidazol-3-ium-2-yl)(phenyl)phosphinate monohydrate
• Formula: C10 H13 N2 O3 P
• Calculated formula: C10 H13 N2 O3 P
• SMILES: P(=O)([O-])(c1ccccc1)c1n(cc[nH+]1)C.O
• Title of publication: (1-Methyl-1<i>H</i>-imidazol-3-ium-2-yl)(phenyl)phosphinate monohydrate
• Authors of publication: Sun, Yong-Ming; Yang, Meng; Zhao, Chang-Qiu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2330
• a: 6.7946 ± 0.0005 Å
• b: 24.753 ± 0.002 Å
• c: 7.5277 ± 0.0007 Å
• α: 90°
• β: 114.433 ± 0.001°
• γ: 90°
• Cell volume: 1152.68 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1024
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes