Information card for entry 1558574

Structure parameters

• Common name: trans-2,6-dimethyl-1-nitro-4-trinitromethyl-1,4-dihydronaphthalene
• Formula: C13 H12 N4 O8
• Calculated formula: C13 N4 O8
• SMILES: O=N(=O)[C@@H]1C(=C[C@H](c2cc(ccc12)C)C(N(=O)=O)(N(=O)=O)N(=O)=O)C.O=N(=O)[C@H]1C(=C[C@@H](c2cc(ccc12)C)C(N(=O)=O)(N(=O)=O)N(=O)=O)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: 9.621 ± 0.002 Å
• b: 9.708 ± 0.002 Å
• c: 9.72 ± 0.002 Å
• α: 101.03 ± 0.03°
• β: 117.6 ± 0.03°
• γ: 105 ± 0.03°
• Cell volume: 723.9 ± 0.5 ų
• Ambient diffraction temperature: 130 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: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No