Information card for entry 2240898

Structure parameters

• Chemical name: 1-(4-Fluorophenyl)-4-(4-methoxyphenyl)-1<i>H</i>-1,2,3-triazole
• Formula: C15 H12 F N3 O
• Calculated formula: C15 H12 F N3 O
• SMILES: Fc1ccc(n2nnc(c2)c2ccc(OC)cc2)cc1
• Title of publication: Crystal structure of 1-(4-fluorophenyl)-4-(4-methoxyphenyl)-1<i>H</i>-1,2,3-triazole
• Authors of publication: Kumar, Balbir; Bhardwaj, Madhvi; Paul, Satya; Kant, Rajni; Gupta, Vivek K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o534 - o535
• a: 5.6572 ± 0.0005 Å
• b: 7.3692 ± 0.0008 Å
• c: 15.5711 ± 0.0015 Å
• α: 79.202 ± 0.009°
• β: 81.159 ± 0.008°
• γ: 89.442 ± 0.008°
• Cell volume: 629.95 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes