Information card for entry 2236674

Structure parameters

• Chemical name: 1-[4-Chloro-3-(trifluoromethyl)phenyl]-4-phenyl-1<i>H</i>-1,2,3-triazole
• Formula: C15 H9 Cl F3 N3
• Calculated formula: C15 H9 Cl F3 N3
• SMILES: Clc1c(cc(n2nnc(c2)c2ccccc2)cc1)C(F)(F)F
• Title of publication: 1-[4-Chloro-3-(trifluoromethyl)phenyl]-4-phenyl-1<i>H</i>-1,2,3-triazole
• Authors of publication: Altimari, Jarrad M.; Healy, Peter C.; Henderson, Luke C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3159
• a: 30.7475 ± 0.0016 Å
• b: 5.8877 ± 0.0003 Å
• c: 15.4364 ± 0.0008 Å
• α: 90°
• β: 105.47 ± 0.005°
• γ: 90°
• Cell volume: 2693.2 ± 0.2 ų
• Cell temperature: 249 ± 2 K
• Ambient diffraction temperature: 249 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes