Information card for entry 7153782

Structure parameters

• Chemical name: 1-(4-Anisyl)-4-(diethylphosphino-borane)-1H-1,2,3-triazole
• Formula: C13 H21 B N3 O P
• Calculated formula: C13 H21 B N3 O P
• SMILES: [P](c1nnn(c2ccc(cc2)OC)c1)(CC)(CC)[BH3]
• 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: 15.819 ± 0.0003 Å
• b: 7.2629 ± 0.0001 Å
• c: 13.1199 ± 0.0002 Å
• α: 90°
• β: 94.554 ± 0.001°
• γ: 90°
• Cell volume: 1502.61 ± 0.04 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• 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: 0.0626
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No