Information card for entry 1557566

Structure parameters

• Common name: 2,3,4,5-Tetramethyl-1-trinitromethylbenzene
• Formula: C11 H13 N3 O6
• Calculated formula: C11 N3 O6
• Title of publication: Photochemical Nitration by Tetranitromethane, Part XXXI. The Photochemical Reaction of 1,2,3,4-Tetramethylbenzene and Tetranitromethane
• Authors of publication: Butts, Craig P.; Eberson, Lennart; Fulton, Karen L.; Hartshorn, Michael P.; Jamieson, Geoffrey B.; Robinson, Ward T.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1996
• Journal volume: 50
• Pages of publication: 735 - 744
• a: 9.846 ± 0.005 Å
• b: 16.829 ± 0.007 Å
• c: 15.585 ± 0.008 Å
• α: 90°
• β: 90.25 ± 0.03°
• γ: 90°
• Cell volume: 2582 ± 2 ų
• Ambient diffraction temperature: 166 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: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.314
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No