Information card for entry 2241039

Structure parameters

• Common name: 2,6-dinitro-1,3,5-trimethylbenzene
• Chemical name: 1,3,5-Trimethyl-2,4-dinitrobenzene
• Formula: C9 H10 N2 O4
• Calculated formula: C9 H10 N2 O4
• SMILES: O=N(=O)c1c(cc(c(N(=O)=O)c1C)C)C
• Title of publication: Crystal structure of 1,3,5-trimethyl-2,4-dinitrobenzene
• Authors of publication: Brihi, Ouarda; Hamdouni, Noudjoud; Boudjada, Ali; Meinnel, Jean
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: o670 - o671
• a: 4.136 ± 0.005 Å
• b: 13.916 ± 0.005 Å
• c: 17.194 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 989.6 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.123
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes