Information card for entry 2200479

Structure parameters

• Chemical name: 2,6-Dinitrotoluene
• Formula: C7 H6 N2 O4
• Calculated formula: C7 H6 N2 O4
• SMILES: O=N(=O)c1c(c(N(=O)=O)ccc1)C
• Title of publication: 2,6-Dinitrotoluene
• Authors of publication: Jing-Jing Nie; Duan-Jun Xu; Zhen-Yu Li; Michael Y. Chiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: o827 - o828
• a: 7.83 ± 0.002 Å
• b: 13.683 ± 0.003 Å
• c: 7.296 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 781.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections: 1.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes