Information card for entry 2233300

Structure parameters

• Chemical name: <i>N</i>-(4-Bromophenyl)-3,5-dinitrobenzamide
• Formula: C13 H8 Br N3 O5
• Calculated formula: C13 H8 Br N3 O5
• SMILES: Brc1ccc(NC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)cc1
• Title of publication: <i>N</i>-(4-Bromophenyl)-3,5-dinitrobenzamide
• Authors of publication: Saeed, Sohail; Rashid, Naghmana; Hussain, Rizwan; Wong, Wing-Tak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o26
• a: 7.1273 ± 0.0002 Å
• b: 26.6676 ± 0.0007 Å
• c: 7.5428 ± 0.0002 Å
• α: 90°
• β: 101.652 ± 0.002°
• γ: 90°
• Cell volume: 1404.1 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0491
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes