Information card for entry 1557953

Structure parameters

• Common name: 1,4,6,7-Tetramethyl-r-1-nitro-t-4-trinitromethy1-1,4-dihydronaphthalene
• Formula: C15 H16 N4 O8
• Calculated formula: C15 N4 O8
• SMILES: O=N(=O)[C@@]1(C=C[C@@](c2cc(c(cc12)C)C)(C)C(N(=O)=O)(N(=O)=O)N(=O)=O)C.O=N(=O)[C@]1(C=C[C@](c2cc(c(cc12)C)C)(C)C(N(=O)=O)(N(=O)=O)N(=O)=O)C
• Title of publication: Photochemical Nitration by Tetranitromethane. Part XXIV. Adduct Formation in the Photochemical Reaction of 1,4,6,7-Tetramethylnaphthalene; Some Rearrangement Studies of 1,4,6,7-Tetramethyl-r-1-nitro-t-4-trinitromethyl-1,4-dihydronaphthalene and Evidence for Inverted Spin Trapping of Trinitromethanide Ion
• Authors of publication: Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1995
• Journal volume: 49
• Pages of publication: 571 - 584
• a: 16.054 ± 0.003 Å
• b: 9.085 ± 0.001 Å
• c: 11.909 ± 0.002 Å
• α: 90°
• β: 107.69 ± 0.02°
• γ: 90°
• Cell volume: 1654.8 ± 0.5 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: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.215
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No