Information card for entry 7007788

Structure parameters

• Formula: C18 H23 O P
• Calculated formula: C18 H23 O P
• SMILES: P(=O)(C(C)(C)C)(c1c(cccc1)C)c1c(cccc1)C
• Title of publication: A molecular mechanics approach to mapping the conformational space of diaryl and triarylphosphines.
• Authors of publication: Fey, Natalie; Howell, James A. S.; Lovatt, Jonathan D.; Yates, Paul C.; Cunningham, Desmond; McArdle, Patrick; Gottlieb, Hugo E.; Coles, Simon J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 46
• Pages of publication: 5464 - 5475
• a: 7.518 ± 0.002 Å
• b: 13.085 ± 0.002 Å
• c: 16.66 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1638.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0681
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No