Information card for entry 2013354

Structure parameters

• Chemical name: Triphenylphosphine oxide-3-chlorobenzoic acid (1/1)
• Formula: C25 H20 Cl O3 P
• Calculated formula: C25 H20 Cl O3 P
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1.Clc1cc(C(=O)O)ccc1
• Title of publication: Triphenylphosphine oxide‒3-chlorobenzoic acid (1/1)
• Authors of publication: Al-Farhan, Khalid A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o179 - o180
• a: 8.845 ± 0.001 Å
• b: 16.101 ± 0.001 Å
• c: 16.029 ± 0.002 Å
• α: 90°
• β: 103.97 ± 0.01°
• γ: 90°
• Cell volume: 2215.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.05
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes