Information card for entry 1557350

Structure parameters

• Common name: 3,4,5-Trimethyl-l-trinitromethylbenzene
• Formula: C10 H11 N3 O6
• Calculated formula: C10 N3 O6
• SMILES: O=N(=O)C(N(=O)=O)(N(=O)=O)c1cc(c(c(c1)C)C)C
• Title of publication: Photochemical Nitration by Tetranitromethane. Part XXVI. Adduct Formation in the Photochemical Reaction of 1,2,3-Trimethylbenzene: the Formation of 'Double' Adducts Including Nitronic Esters
• Authors of publication: Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.; Young, Dawson A. W.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1996
• Journal volume: 50
• Pages of publication: 29 - 47
• a: 9.602 ± 0.002 Å
• b: 7.528 ± 0.002 Å
• c: 16.923 ± 0.003 Å
• α: 90°
• β: 99.88 ± 0.03°
• γ: 90°
• Cell volume: 1205.1 ± 0.5 ų
• Ambient diffraction temperature: 130 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: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No