Information card for entry 2018110

Structure parameters

• Common name: 2-carboxyethyl(phenyl)phosphinc acid
• Formula: C9 H11 O4 P
• Calculated formula: C9 H11 O4 P
• SMILES: P(=O)(c1ccccc1)(CCC(=O)O)O
• Title of publication: Two polymorphs of (2-carboxyethyl)(phenyl)phosphinic acid
• Authors of publication: Hu, Qiao-Sheng; Zhang, Xiu-Zhi; Luo, Shu-Fen; Sun, Yu-Hui; Du, Zi-Yi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o195 - o197
• a: 5.4948 ± 0.0001 Å
• b: 8.683 ± 0.0001 Å
• c: 21.3724 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1019.71 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes