Information card for entry 2201032

Structure parameters

• Chemical name: 1-Bromo-2,4-dinitrobenzene
• Formula: C6 H3 Br N2 O4
• Calculated formula: C6 H3 Br N2 O4
• SMILES: Brc1c(cc(cc1)N(=O)=O)N(=O)=O
• Title of publication: 1-Bromo-2,4-dinitrobenzene
• Authors of publication: Kruszynski, Rafal; Czestkowski, Wojciech
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o481 - o483
• a: 8.874 ± 0.0005 Å
• b: 11.2257 ± 0.0005 Å
• c: 15.7326 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1567.23 ± 0.14 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 1 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes