Information card for entry 1557076

Structure parameters

• Common name: 1-methoxy-6-nnethyl-c-6-nitro-r-3-trinitromethylcyclohexa-1,4-diene
• Formula: C9 H10 N4 O9
• Calculated formula: C9 N4 O9
• SMILES: O(C1=C[C@@H](C=C[C@@]1(N(=O)=O)C)C(N(=O)=O)(N(=O)=O)N(=O)=O)C.O(C1=C[C@H](C=C[C@]1(N(=O)=O)C)C(N(=O)=O)(N(=O)=O)N(=O)=O)C
• Title of publication: Photochemical Nitration by Tetranitromethane. Part XXXVII. Adduct Formation and the Regiochemistry of Attack of Trinitromethanide Ion on Radical Cations in the Photochemical Reactions of 2-Methyl-, 2,3-Dimethyl- and 2,4-Dimethylanisoles
• Authors of publication: Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1997
• Journal volume: 51
• Pages of publication: 73 - 87
• a: 6.097 ± 0.002 Å
• b: 10.29 ± 0.002 Å
• c: 11.188 ± 0.002 Å
• α: 73.23 ± 0.01°
• β: 86.8 ± 0.02°
• γ: 83.91 ± 0.03°
• Cell volume: 668 ± 0.3 ų
• Ambient diffraction temperature: 166 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: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.13
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No