Information card for entry 1558576

Structure parameters

• Common name: Nitro cycloadduct
• Formula: C13 H12 N4 O8
• Calculated formula: C13 N4 O8
• SMILES: O1N2O[C@@]3([C@H]1c1c([C@@H]([C@H]3N(=O)=O)C2(N(=O)=O)N(=O)=O)cc(cc1)C)C.O1N2O[C@]3([C@@H]1c1c([C@H]([C@@H]3N(=O)=O)C2(N(=O)=O)N(=O)=O)cc(cc1)C)C
• Title of publication: Photochemical Nitration by Tetranitromethane. Part XXI. The Regiochemistry of Nitrito‒Trinitromethyl and Nitro‒Trinitromethyl Addition to 2,6-Dimethylnaphthalene
• Authors of publication: Calvert, Jane L.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1994
• Journal volume: 48
• Pages of publication: 917 - 928
• a: 15.234 ± 0.003 Å
• b: 11.663 ± 0.002 Å
• c: 8.531 ± 0.002 Å
• α: 90°
• β: 105.23 ± 0.03°
• γ: 90°
• Cell volume: 1462.5 ± 0.6 ų
• Ambient diffraction temperature: 130 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: 0.0425
• Weighted residual factors for all reflections included in the refinement: 0.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No