Information card for entry 7153779

Structure parameters

• Chemical name: 4-(Diethylphosphino)-1-(4-trifluoromethylphenyl)-1H-1,2,3-triazole
• Formula: C13 H15 F3 N3 P
• Calculated formula: C13 H15 F3 N3 P
• SMILES: P(CC)(CC)c1cn(c2ccc(cc2)C(F)(F)F)nn1
• 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: 5.4783 ± 0.0005 Å
• b: 6.9229 ± 0.0006 Å
• c: 18.7771 ± 0.0017 Å
• α: 90°
• β: 95.059 ± 0.003°
• γ: 90°
• Cell volume: 709.36 ± 0.11 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No