Information card for entry 2208636

Structure parameters

• Formula: C12 H16 F O6 P
• Calculated formula: C12 H16 F O6 P
• SMILES: c1(c(cccc1)F)OCC(=O)OC(C)P(=O)(OC)OC
• Title of publication: Dimethyl {1-[2-(2-fluorophenoxy)acetoxy]ethyl}phosphonate
• Authors of publication: Yan-Jun Li; Hong-Wu He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1593 - o1594
• a: 8.7321 ± 0.0008 Å
• b: 18.3099 ± 0.0016 Å
• c: 9.2048 ± 0.0008 Å
• α: 90°
• β: 99.448 ± 0.002°
• γ: 90°
• Cell volume: 1451.7 ± 0.2 ų
• Cell temperature: 272 ± 2 K
• Ambient diffraction temperature: 272 ± 2 K
• Number of distinct elements: 5
• 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: 0.0445
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes