Information card for entry 2208580

Structure parameters

• Chemical name: Dimethyl [hydroxy(phenyl)methyl]phosphonate
• Formula: C9 H13 O4 P
• Calculated formula: C9 H13 O4 P
• SMILES: P(=O)(C(c1ccccc1)O)(OC)OC
• Title of publication: Dimethyl [hydroxy(phenyl)methyl]phosphonate
• Authors of publication: Fang, Hua; Fang, Mei-Juan; Zeng, Zhi-Ping; Wei, Zan-Bin; Zhao, Yu-Fen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1378 - o1379
• a: 8.4 ± 0.003 Å
• b: 7.737 ± 0.003 Å
• c: 16.477 ± 0.006 Å
• α: 90°
• β: 98.949 ± 0.007°
• γ: 90°
• Cell volume: 1057.8 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.0837
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No