Information card for entry 8105574

Structure parameters

• Chemical name: 1,2-dimethyl-3,6-dinitrobenzene
• Formula: C8 H6 N2 O6
• Calculated formula: C8 H6 N2 O6
• Title of publication: The crystal structure of 2,6-dimethyl-3,5-dinitrocyclohexa-2,5-diene-1,4-dione, C8H6N2O6
• Authors of publication: Fanfan, Shen; Jianlong, Wang; Shaomin, Xue
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 234
• Journal issue: 1
• Pages of publication: 159 - 160
• a: 6.4261 ± 0.0007 Å
• b: 17.08 ± 0.002 Å
• c: 8.5393 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 937.25 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No