Information card for entry 2233767

Structure parameters

• Chemical name: 1,2,3-Trimethoxy-4,5,6-trinitrobenzene
• Formula: C9 H9 N3 O9
• Calculated formula: C9 H9 N3 O9
• SMILES: O(c1c(OC)c(OC)c(N(=O)=O)c(N(=O)=O)c1N(=O)=O)C
• Title of publication: 1,2,3-Trimethoxy-4,5,6-trinitrobenzene
• Authors of publication: Merten, Günter J.; Neis, Christian; Hegetschweiler, Kaspar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o694
• a: 8.1743 ± 0.0004 Å
• b: 16.6121 ± 0.0009 Å
• c: 9.0856 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1233.75 ± 0.11 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes