Information card for entry 2240804

Structure parameters

• Chemical name: Phenyl <i>N</i>-(3,5-dinitrophenyl)carbamate
• Formula: C13 H9 N3 O6
• Calculated formula: C13 H9 N3 O6
• SMILES: O=N(=O)c1cc(N(=O)=O)cc(NC(=O)Oc2ccccc2)c1
• Title of publication: Crystal structures of 4-chlorophenyl <i>N</i>-(3,5-dinitrophenyl)carbamate and phenyl <i>N</i>-(3,5-dinitrophenyl)carbamate
• Authors of publication: Raja, Rajamani; Sathiyaraj, Subramaniyan; Ali, B. Mohamad; Nasar, A. Sultan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 744 - 747
• a: 12.2549 ± 0.0004 Å
• b: 8.8717 ± 0.0004 Å
• c: 12.147 ± 0.0005 Å
• α: 90°
• β: 91.673 ± 0.002°
• γ: 90°
• Cell volume: 1320.08 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0555
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes