Information card for entry 7153783

Structure parameters

• Chemical name: 1-(4-Bromophenyl)-4-(diethylphosphino-borane)-1H-1,2,3-triazole
• Formula: C12 H18 B Br N3 P
• Calculated formula: C12 H18 B Br N3 P
• SMILES: Brc1ccc(n2cc([P](CC)(CC)[BH3])nn2)cc1
• Title of publication: Silyl alkynylphosphine-boranes: key precursors of triazolylphosphines via tandem desilylation-Click chemistry.
• Authors of publication: Veillard, Romain; Bernoud, Elise; Abdellah, Ibrahim; Lohier, Jean-François; Alayrac, Carole; Gaumont, Annie-Claude
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 22
• Pages of publication: 3635 - 3640
• a: 7.6993 ± 0.0002 Å
• b: 10.2355 ± 0.0003 Å
• c: 11.5727 ± 0.0005 Å
• α: 105.331 ± 0.002°
• β: 104.973 ± 0.002°
• γ: 107.292 ± 0.002°
• Cell volume: 781.55 ± 0.05 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No