Information card for entry 7152193

Structure parameters

• Common name: compound 10
• Chemical name: 3-(Dimethylisopropylsilyl)biphenyl-2-yl]diphenylphosphine oxide
• Formula: C29 H31 O P Si
• Calculated formula: C29 H31 O P Si
• SMILES: P(=O)(c1c(cccc1)c1cc([Si](C)(C)C(C)C)ccc1)(c1ccccc1)c1ccccc1
• Title of publication: Rotational barriers of biphenyls having heavy heteroatoms as ortho-substituents: experimental and theoretical determination of steric effects.
• Authors of publication: Lunazzi, Lodovico; Mancinelli, Michele; Mazzanti, Andrea; Lepri, Susan; Ruzziconi, Renzo; Schlosser, Manfred
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 1847 - 1855
• a: 12.3039 ± 0.0019 Å
• b: 11.128 ± 0.0017 Å
• c: 18.544 ± 0.003 Å
• α: 90°
• β: 91.632 ± 0.002°
• γ: 90°
• Cell volume: 2538 ± 0.7 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: 0.0474
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No