Information card for entry 1557850

Structure parameters

• Common name: Nitro cycloadduct
• Formula: C13 H12 N4 O8
• Calculated formula: C13 N4 O8
• SMILES: O=N(=O)C1(N(=O)=O)N2O[C@]3([C@@H](O2)[C@](N(=O)=O)([C@@H]1c1c3cccc1)C)C.O=N(=O)C1(N(=O)=O)N2O[C@@]3([C@H](O2)[C@@](N(=O)=O)([C@H]1c1c3cccc1)C)C
• Title of publication: Photochemical Nitration by Tetranitromethane. Part XXIII. Adduct Formation in the Photochemical Reaction of 1,3-Dimethylnaphthalene. Steric Effects and the Regiochemistry of Trinitromethanide Ion Attack on the Radical Cation of 1,3-Dimethylnaphthalene
• Authors of publication: Eberson, Lennart; Hartshorn, Michael P.; Persson, Ola; Robinson, Ward T.; Timmerman-Vaughan, David J.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1995
• Journal volume: 49
• Pages of publication: 482 - 494
• a: 7.594 ± 0.002 Å
• b: 23.672 ± 0.005 Å
• c: 8.179 ± 0.002 Å
• α: 90°
• β: 104.63 ± 0.03°
• γ: 90°
• Cell volume: 1422.6 ± 0.6 ų
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.161
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No