Information card for entry 8106341

Structure parameters

• Chemical name: 3,4-dimethyl-2,6-dinitrophenol
• Formula: C8 H8 N2 O5
• Calculated formula: C8 H8 N2 O5
• SMILES: c1(c(c(c(c(c1)C)C)N(=O)=O)O)N(=O)=O
• Title of publication: Crystal structure of 3,4-dimethyl-2,6-dinitrophenol, C8H8N2O5
• Authors of publication: Shaomin, Xue; Jianlong, Wang; Fanfan, Shen; Chuangang, Liu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 5
• Pages of publication: 907 - 908
• a: 10.7951 ± 0.0012 Å
• b: 8.1053 ± 0.0009 Å
• c: 10.8626 ± 0.0009 Å
• α: 90°
• β: 100.371 ± 0.004°
• γ: 90°
• Cell volume: 934.92 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1406
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No