Information card for entry 8101913

Structure parameters

• Chemical name: 1-(2-bromoethyl)-2-methyl-5-nitroimidazol
• Formula: C6 H8 Br N3 O2
• Calculated formula: C6 H8 Br N3 O2
• SMILES: BrCCn1c(N(=O)=O)cnc1C
• Title of publication: Crystal structure of 1-(2-bromoethyl)-2-methyl-5-nitroimidazole, C~6~H~8~BrN~3~O~2~
• Authors of publication: Balliano, T. L.; Pereira, M. A.; De Simone, C. A.; Malta, V. R. S.; Velasquez, N.; Cioletti, A. G.; Goulart, M. O. F.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 1
• Pages of publication: 49 - 50
• a: 6.3952 ± 0.0002 Å
• b: 11.1267 ± 0.0003 Å
• c: 12.0785 ± 0.0004 Å
• α: 90°
• β: 97.274 ± 0.002°
• γ: 90°
• Cell volume: 852.56 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No