Information card for entry 2021316

Structure parameters

• Common name: 4-bromo-2-nitroaniline
• Chemical name: 4-Bromo-2-nitroaniline
• Formula: C6 H5 Br N2 O2
• Calculated formula: C6 H5 Br N2 O2
• SMILES: Brc1cc(N(=O)=O)c(N)cc1
• Title of publication: The study of interactions with a halogen atom: influence of NH~2~ group insertion on the crystal structures of <i>meta</i>-bromonitrobenzene derivatives
• Authors of publication: Marek, Paulina H.; Urban, Mateusz; Madura, Izabela D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• a: 11.1643 ± 0.0011 Å
• b: 3.8275 ± 0.0004 Å
• c: 17.2764 ± 0.0016 Å
• α: 90°
• β: 98.662 ± 0.003°
• γ: 90°
• Cell volume: 729.82 ± 0.12 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes