Information card for entry 1557423

Structure parameters

• Common name: 1-Methoxy-4-methyl-r-3-nitro-c-6-trinitro-methylcyclohexa-1,4-diene
• Formula: C9 H10 N4 O9
• Calculated formula: C9 N4 O8
• SMILES: O(C1=C[C@H](N(=O)=O)C(=C[C@@H]1C(N=O)(N(=O)=O)N(=O)=O)C)C
• Title of publication: Photochemical Nitration by Tetranitromethane. Part XXVII. Adduct Formation in the Photochemical Reaction of 4-Methylanisole. Solvent and Temperature Effects on the Regiochemistry of Reaction of the Radical Cation of 4-Methylanisole
• Authors of publication: Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1996
• Journal volume: 50
• Pages of publication: 122 - 131
• a: 6.786 ± 0.001 Å
• b: 11.817 ± 0.005 Å
• c: 16.18 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1297.5 ± 0.6 ų
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No