Information card for entry 2215827

Structure parameters

• Common name: 2,8-Dimethoxy-4,10-dimethyl-1,3,7,9-tetranitro Tröger's base
• Chemical name: 2,8-Dimethoxy-4,10-dimethyl-1,3,7,9-tetranitro-6<i>H</i>,12<i>H</i>- 5,11-methanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
• Formula: C19 H18 N6 O10
• Calculated formula: C19 H18 N6 O10
• SMILES: O=N(=O)c1c(OC)c(N(=O)=O)c(C)c2N3CN(Cc12)c1c(C3)c(N(=O)=O)c(OC)c(N(=O)=O)c1C
• Title of publication: 2,8-Dimethoxy-4,10-dimethyl-1,3,7,9-tetranitro-6<i>H</i>,12<i>H</i>-5,11-methanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
• Authors of publication: Bhuiyan, M. Delower H.; Jensen, Paul; Try, Andrew C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4393 - o4393
• a: 8.629 ± 0.002 Å
• b: 9.155 ± 0.002 Å
• c: 26.484 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2092.2 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0337
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes