Information card for entry 7153780

Structure parameters

• Chemical name: 1-Benzyl-4-(diphenylphosphino)-1H-1,2,3-triazole
• Formula: C21 H18 N3 P
• Calculated formula: C21 H18 N3 P
• SMILES: P(c1ccccc1)(c1cn(Cc2ccccc2)nn1)c1ccccc1
• 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: 10.0928 ± 0.0003 Å
• b: 10.6178 ± 0.0003 Å
• c: 17.3125 ± 0.0005 Å
• α: 90°
• β: 98.415 ± 0.002°
• γ: 90°
• Cell volume: 1835.29 ± 0.09 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No