Information card for entry 1557781

Structure parameters

• Common name: 1-Methoxy-4-trinitromethylnaphthalene
• Formula: C12 H9 N3 O7
• Calculated formula: C11.5 N3 O7
• SMILES: O(c1ccc(c2ccccc12)C(N(=O)=O)(N(=O)=O)N(=O)=O)C
• Title of publication: Photochemical Nitration by Tetranitromethane. Part XXII. Adducts as Precursors of Nitro Substitution Products from the Photolysis of 1-Methoxynaphthalene‒Tetranitromethane, Dehydrodimer Formation and the Regiochemistry of Trinitromethanide Ion Attack on the Radical Cation of 1-Methoxynaphthalene
• Authors of publication: Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Persson, Ola; Robinson, Ward T.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1995
• Journal volume: 49
• Pages of publication: 253 - 264
• a: 10.245 ± 0.002 Å
• b: 13.647 ± 0.002 Å
• c: 18.168 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2540.1 ± 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: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No