Information card for entry 2017069

Structure parameters

• Common name: 3,6-Dinitrodurene
• Chemical name: 1,2,4,5-tetramethyl-3,6-dinitrobenzene
• Formula: C10 H12 N2 O4
• Calculated formula: C10 H12 N2 O4
• SMILES: c1(c(C)c(c(c(c1C)C)N(=O)=O)C)N(=O)=O
• Title of publication: Dimorphic forms of 3,6-dinitrodurene in a single space group
• Authors of publication: Galicia Aguilar, José Alberto; Bernès, Sylvain
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o176 - o178
• a: 15.1088 ± 0.0011 Å
• b: 8.9454 ± 0.0005 Å
• c: 15.93 ± 0.0013 Å
• α: 90°
• β: 100.131 ± 0.008°
• γ: 90°
• Cell volume: 2119.4 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Cell measurement pressure: 101 ± 2 kPa
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No