Information card for entry 1557347

Structure parameters

• Common name: 2,3,4-Trimethyl-c-2,c-5-dinitro-t-6-trinitromethylcyclohex-3-en-r-1-ol ethyl etherate
• Formula: C14 H23 N5 O12
• Calculated formula: C14 N5 O12
• SMILES: O[C@@H]1[C@](N(=O)=O)(C(=C([C@H](N(=O)=O)[C@H]1C(N(=O)=O)(N(=O)=O)N(=O)=O)C)C)C.O(CC)CC.O[C@H]1[C@@](N(=O)=O)(C(=C([C@@H](N(=O)=O)[C@@H]1C(N(=O)=O)(N(=O)=O)N(=O)=O)C)C)C.O(CC)CC
• 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: 14.569 ± 0.005 Å
• b: 12.086 ± 0.004 Å
• c: 11.793 ± 0.004 Å
• α: 90°
• β: 105.63 ± 0.03°
• γ: 90°
• Cell volume: 1999.7 ± 1.2 ų
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No