Information card for entry 1557686

Structure parameters

• Common name: trans-1,3,5,6-Tetramethy1-6-nitro-3-trinitromethylcyclo-hexa-1,4-diene
• Formula: C11 H14 N4 O8
• Calculated formula: C11 N4 O8
• SMILES: O=N(=O)C(N(=O)=O)(N(=O)=O)c1(cc(c(N(=O)=O)(c(c1)C)C)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: 9.344 ± 0.003 Å
• b: 13.228 ± 0.004 Å
• c: 13.459 ± 0.003 Å
• α: 113.99 ± 0.02°
• β: 102.68 ± 0.02°
• γ: 92.47 ± 0.02°
• Cell volume: 1466.4 ± 0.8 ų
• Ambient diffraction temperature: 163 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.138
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No