Information card for entry 2221373

Structure parameters

• Chemical name: 1-[2-(2,4-Dichlorophenyl)pentyl]-1<i>H</i>-1,2,4-triazole
• Formula: C13 H15 Cl2 N3
• Calculated formula: C13 H15 Cl2 N3
• SMILES: Clc1c(C(Cn2ncnc2)CCC)ccc(Cl)c1
• Title of publication: 1-[2-(2,4-Dichlorophenyl)pentyl]-1<i>H</i>-1,2,4-triazole
• Authors of publication: Rizzoli, Corrado; Marku, Elda; Greci, Lucedio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o663
• a: 25.083 ± 0.008 Å
• b: 10.763 ± 0.002 Å
• c: 11.206 ± 0.003 Å
• α: 90°
• β: 105.654 ± 0.003°
• γ: 90°
• Cell volume: 2913.1 ± 1.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• 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: 0.103
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes