Information card for entry 2009737

Structure parameters

• Chemical name: 1-Bromo-3,5-dimethyl-2,4,6-trinitrobenzene
• Formula: C8 H6 Br N3 O6
• Calculated formula: C8 H6 Br N3 O6
• Title of publication: Crystal studies of musk compounds. VII. Molecular structures of 1-<i>tert</i>-butyl-2,4,6-trimethyl-3,5-dinitrobenzene, C~13~H~18~N~2~O~4~ (2), and 1-bromo-3,5-dimethyl-2,4,6-trinitrobenzene, C~8~H~6~BrN~3~O~6~ (4)
• Authors of publication: De Ridder, Dirk J.A.; Fraanje, Jan; Schenk, Henk
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 5
• Pages of publication: 749 - 753
• a: 5.4224 ± 0.0009 Å
• b: 8.975 ± 0.001 Å
• c: 12.094 ± 0.002 Å
• α: 77.82 ± 0.009°
• β: 84.19 ± 0.02°
• γ: 76.46 ± 0.01°
• Cell volume: 558.5 ± 0.15 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.073
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for all reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.095
• Goodness-of-fit parameter for all reflections: 0.286
• Goodness-of-fit parameter for significantly intense reflections: 0.286
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No