Information card for entry 2218217

Structure parameters

• Chemical name: 3-<i>tert</i>-Butyl-5,6,8-trinitronaphtho[1,8a,8-cd][1,2]dithiole
• Formula: C14 H11 N3 O6 S2
• Calculated formula: C14 H11 N3 O6 S2
• SMILES: S1Sc2c3c1c(cc(N(=O)=O)c3c(N(=O)=O)cc2N(=O)=O)C(C)(C)C
• Title of publication: 3-<i>tert</i>-Butyl-5,6,8-trinitronaphtho[1,8a,8-<i>cd</i>][1,2]dithiole
• Authors of publication: Jiang, Yuqin; Wan, Xiangjian; Chen, Yongsheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o830
• a: 19.477 ± 0.003 Å
• b: 20.754 ± 0.004 Å
• c: 8.1658 ± 0.0014 Å
• α: 90°
• β: 105.909 ± 0.003°
• γ: 90°
• Cell volume: 3174.4 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0697
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes