Information card for entry 8105575

Structure parameters

• Chemical name: 1,2-dimethyl-3,6-dinitrobenzene
• Formula: C8 H8 N2 O4
• Calculated formula: C8 H8 N2 O4
• SMILES: c1(c(c(c(cc1)N(=O)=O)C)C)N(=O)=O
• Title of publication: The crystal structure of 2,3-dimethyl-1,4-dinitrobenzene – a Z′ = 4 structure, C8H8N2O4
• Authors of publication: Fanfan, Shen; Shaomin, Xue; Jianlong, Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 234
• Journal issue: 1
• Pages of publication: 161 - 163
• a: 9.1093 ± 0.0005 Å
• b: 13.243 ± 0.0008 Å
• c: 15.4334 ± 0.001 Å
• α: 106.544 ± 0.002°
• β: 98.15 ± 0.002°
• γ: 96.151 ± 0.002°
• Cell volume: 1745.22 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No