Information card for entry 2229804

Structure parameters

• Chemical name: 4-[(Diethoxyphosphinoyl)methyl]benzoic acid
• Formula: C12 H17 O5 P
• Calculated formula: C12 H17 O5 P
• SMILES: C(=O)(c1ccc(cc1)CP(=O)(OCC)OCC)O
• Title of publication: 4-[(Diethoxyphosphinoyl)methyl]benzoic acid
• Authors of publication: Karthikeyan, S.; Sethusankar, K.; Rajeshwaran, Ganesan Gobi; Mohanakrishnan, Arasambattu K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o831
• a: 9.6505 ± 0.0005 Å
• b: 12.1706 ± 0.0006 Å
• c: 11.8156 ± 0.0006 Å
• α: 90°
• β: 108.926 ± 0.002°
• γ: 90°
• Cell volume: 1312.75 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes