Information card for entry 4027315

Structure parameters

• Formula: C18 H16 B P
• Calculated formula: C18 H16 B P
• SMILES: c1(ccccc1)[P]1(c2ccccc2c2ccccc12)[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: 10.9456 ± 0.0002 Å
• b: 12.8552 ± 0.0002 Å
• c: 21.7566 ± 0.0004 Å
• α: 90°
• β: 100.84 ± 0.001°
• γ: 90°
• Cell volume: 3006.7 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No