Information card for entry 4027317

Structure parameters

• Formula: C26 H24 B O P
• Calculated formula: C26 H24 B O P
• SMILES: c1(ccccc1)[P]1(c2ccccc2c2cccc(c12)C(c1ccccc1)OC)[BH3]
• Title of publication: Stereoselective Synthesis of P-Chirogenic Dibenzophosphole-Boranes via Aryne Intermediates
• Authors of publication: Vincent Diemer; Anaïs Berthelot; Jérôme Bayardon; Sylvain Jugé; Frédéric R. Leroux; Françoise Colobert
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6117 - 6127
• a: 10.9425 ± 0.0002 Å
• b: 14.361 ± 0.0004 Å
• c: 26.7154 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4198.2 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No