Information card for entry 4027281

Structure parameters

• Formula: C20 H21 B Br P
• Calculated formula: C20 H21 B Br P
• SMILES: c1(ccccc1)[P](c1ccccc1)(c1c(cc(c(c1)C)C)Br)[BH3]
• Title of publication: Stereoselective Synthesis of o-Bromo (or Iodo)aryl P-Chirogenic Phosphines Based on Aryne Chemistry
• Authors of publication: Jérôme Bayardon; Hugo Laureano; Vincent Diemer; Mathieu Dutartre; Utpal Das; Yoann Rousselin; Jean-Christophe Henry; Françoise Colobert; Frédéric R. Leroux; Sylvain Jugé
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5759 - 5769
• a: 9.4694 ± 0.0002 Å
• b: 17.9407 ± 0.0004 Å
• c: 13.206 ± 0.0003 Å
• α: 90°
• β: 125.9 ± 0.02°
• γ: 90°
• Cell volume: 1817.4 ± 0.5 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 5
• 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: 0.0394
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No