Information card for entry 2021317

Structure parameters

• Common name: 2-bromo-6-nitroaniline
• Chemical name: 2-Bromo-6-nitroaniline
• Formula: C6 H5 Br N2 O2
• Calculated formula: C6 H5 Br N2 O2
• SMILES: Brc1c(N)c(N(=O)=O)ccc1
• 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: 4.4477 ± 0.0002 Å
• b: 11.4469 ± 0.0004 Å
• c: 13.8244 ± 0.0005 Å
• α: 90°
• β: 94.635 ± 0.002°
• γ: 90°
• Cell volume: 701.53 ± 0.05 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.0504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes