Information card for entry 2014229

Structure parameters

• Chemical name: Triphenylphosphine oxide‒1-naphthoic acid (1/1)
• Formula: C29 H23 O3 P
• Calculated formula: C29 H23 O3 P
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1.OC(=O)c1cccc2ccccc12
• Title of publication: Triphenylphosphine oxide‒1-naphthoic acid (1/1)
• Authors of publication: Khalid A. Al-Farhan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o531 - o532
• a: 8.963 ± 0.001 Å
• b: 16.303 ± 0.001 Å
• c: 16.673 ± 0.001 Å
• α: 90°
• β: 104.784 ± 0.007°
• γ: 90°
• Cell volume: 2355.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes