Information card for entry 1557685

Structure parameters

• Common name: 2,4,6-trimethy1-1-(2',2',2'-trinitroethyl)-benzene
• Formula: C11 H13 N3 O6
• Calculated formula: C11 N3 O6
• SMILES: O=N(=O)C(N(=O)=O)(N(=O)=O)Cc1c(cc(cc1C)C)C
• Title of publication: Photochemical Nitration by Tetranitromethane. Part XXXIII. Adduct Formation in the Photochemical Reactions of 1,2,4,5- and 1,2,3,5-Tetramethylbenzene
• Authors of publication: Butts, Craig P.; Eberson, Lennart; Fulton, Karen L.; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1996
• Journal volume: 50
• Pages of publication: 991 - 1008
• a: 13.399 ± 0.006 Å
• b: 9.217 ± 0.004 Å
• c: 20.976 ± 0.008 Å
• α: 90°
• β: 99.56 ± 0.03°
• γ: 90°
• Cell volume: 2554.5 ± 1.9 ų
• Ambient diffraction temperature: 158 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 significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.23
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No