Information card for entry 2239794

Structure parameters

• Chemical name: 2,6-Dichloro-<i>N</i>,<i>N</i>-bis(4-nitrophenyl)aniline
• Formula: C18 H11 Cl2 N3 O4
• Calculated formula: C18 H11 Cl2 N3 O4
• SMILES: Clc1c(N(c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)c(Cl)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: 13.3117 ± 0.0003 Å
• b: 11.546 ± 0.0003 Å
• c: 11.7558 ± 0.0003 Å
• α: 90°
• β: 108.797 ± 0.001°
• γ: 90°
• Cell volume: 1710.46 ± 0.07 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: 0.0383
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.39
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes