Information card for entry 1559025

Structure parameters

• Common name: 1,4,5,8-tetramethyl-r-l-nitro-c-2-trinitromethyl-1,2-dihydronaphthalene
• Formula: C15 H16 N4 O8
• Calculated formula: C15 N4 O8
• SMILES: O=N(=O)[C@]1([C@H](C=C(c2c(ccc(c12)C)C)C)C(N(=O)=O)(N(=O)=O)N(=O)=O)C.O=N(=O)[C@@]1([C@@H](C=C(c2c(ccc(c12)C)C)C)C(N(=O)=O)(N(=O)=O)N(=O)=O)C
• Title of publication: Photochemical Nitration by Tetranitromethane. XI. Isolation and X-Ray Structural Analysis of an Anomalous cis-1-Nitro/2-trinitromethyl Adduct from 1,4,5,8-Tetramethylnaphthalene
• Authors of publication: Eberson, Lennart; Calvert, Jane L.; Hartshorn, Michael P.; Robinson, Ward T.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1993
• Journal volume: 47
• Pages of publication: 1025 - 1034
• a: 6.404 ± 0.0003 Å
• b: 9.553 ± 0.005 Å
• c: 14.08 ± 0.01 Å
• α: 83.74 ± 0.05°
• β: 86.12 ± 0.05°
• γ: 75.7 ± 0.04°
• Cell volume: 829 ± 0.8 ų
• Ambient diffraction temperature: 183 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 significantly intense reflections: 0.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No