Information card for entry 2229258

Structure parameters

• Chemical name: 2-(4-Bromophenyl)-1-ethyl-1<i>H</i>-1,3-benzodiazole
• Formula: C15 H13 Br N2
• Calculated formula: C15 H13 Br N2
• SMILES: Brc1ccc(c2nc3c(n2CC)cccc3)cc1
• Title of publication: 2-(4-Bromophenyl)-1-ethyl-1<i>H</i>-1,3-benzodiazole
• Authors of publication: Dong, Su-Lan; Cheng, Xiao-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o379
• a: 9.078 ± 0.0018 Å
• b: 9.148 ± 0.0018 Å
• c: 9.275 ± 0.0019 Å
• α: 76.72 ± 0.03°
• β: 78.44 ± 0.03°
• γ: 61.05 ± 0.03°
• Cell volume: 652.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1114
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes