Information card for entry 7011628

Structure parameters

• Formula: C30 H42 B O P
• Calculated formula: C30 H42 B O P
• SMILES: [P](Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)([BH3])(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, characterization and thermolysis of phosphinite–borane adducts: investigation of an unusual thermally-induced phenol elimination reaction
• Authors of publication: Rivard, Eric; Lough, Alan J.; Manners, Ian
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 15
• Pages of publication: 2966
• a: 18.2421 ± 0.0006 Å
• b: 12.3496 ± 0.0006 Å
• c: 12.3712 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2787 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1309
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No