Information card for entry 7011629

Structure parameters

• Formula: C18 H18 B O3 P
• Calculated formula: C18 H18 B O3 P
• SMILES: [P](Oc1ccccc1)(Oc1ccccc1)(Oc1ccccc1)[BH3]
• 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: 9.4189 ± 0.0003 Å
• b: 9.9295 ± 0.0004 Å
• c: 9.9979 ± 0.0003 Å
• α: 76.568 ± 0.002°
• β: 84.55 ± 0.002°
• γ: 72.735 ± 0.002°
• Cell volume: 868.16 ± 0.05 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1041
• 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: No