Information card for entry 2239793

Structure parameters

• Chemical name: 2,6-Dibromo-<i>N</i>,<i>N</i>-bis(4-nitrophenyl)aniline
• Formula: C18 H11 Br2 N3 O4
• Calculated formula: C18 H11 Br2 N3 O4
• SMILES: Brc1c(N(c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)c(Br)ccc1
• Title of publication: Isotypic crystal structures of 2,6-dibromo-<i>N</i>,<i>N</i>-bis(4-nitrophenyl)aniline and 2,6-dichloro-<i>N</i>,<i>N</i>-bis(4-nitrophenyl)aniline
• Authors of publication: Kautny, Paul; Fröhlich, Johannes; Stöger, Berthold; Weil, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: 65 - 67
• a: 13.4705 ± 0.0007 Å
• b: 11.6686 ± 0.0006 Å
• c: 11.7081 ± 0.0007 Å
• α: 90°
• β: 107.576 ± 0.002°
• γ: 90°
• Cell volume: 1754.39 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.36
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes