Information card for entry 1557346

Structure parameters

• Common name: 1,2,3-Trimethyl-r-3,c-4,c-6-trinitro-t-5-trinitromethykyclohex-1-ene
• Formula: C10 H12 N6 O12
• Calculated formula: C10 N6 O12
• SMILES: O=N(=O)[C@]1(C(=C([C@@H](N(=O)=O)[C@@H]([C@H]1N(=O)=O)C(N(=O)=O)(N(=O)=O)N(=O)=O)C)C)C.O=N(=O)[C@@]1(C(=C([C@H](N(=O)=O)[C@H]([C@@H]1N(=O)=O)C(N(=O)=O)(N(=O)=O)N(=O)=O)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: 10.187 ± 0.002 Å
• b: 13.904 ± 0.004 Å
• c: 12.348 ± 0.003 Å
• α: 90°
• β: 110.84 ± 0.03°
• γ: 90°
• Cell volume: 1634.5 ± 0.8 ų
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No