Information card for entry 7244602

Structure parameters

• Chemical name: Diphenylphosphinic acid
• Formula: C12 H11 O2 P
• Calculated formula: C12 H11 O2 P
• SMILES: P(=O)(O)(c1ccccc1)c1ccccc1
• Title of publication: Self-association of diphenylpnictoginic acids in solution and solid state: covalent vs hydrogen bonding
• Authors of publication: Yakubenko, Artyom A.; Puzyk, Aleksandra M.; Korostelev, Vladislav O.; Mulloyarova, Valeriia V.; Tupikina, Elena Yu.; Tolstoy, Peter; Antonov, Alexander S.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2022
• a: 11.4435 ± 0.0003 Å
• b: 5.9428 ± 0.0002 Å
• c: 15.6087 ± 0.0004 Å
• α: 90°
• β: 100.199 ± 0.002°
• γ: 90°
• Cell volume: 1044.72 ± 0.05 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 K
• Number of distinct elements: 4
• 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: 0.0388
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No