Information card for entry 2224380

Structure parameters

• Common name: Pentanitromonoformylhexaazaisowurtzitane
• Chemical name: 10-Formyl-2,4,6,8,12-pentanitro-2,4,6,8,10,12- hexaazatetracyclo[5.5.0.0^3,11^.0^5,9^]dodecane
• Formula: C7 H7 N11 O11
• Calculated formula: C7 H7 N11 O11
• SMILES: O=N(=O)N1[C@H]2N(N(=O)=O)[C@@H]3N(N(=O)=O)[C@@H]4N(N(=O)=O)[C@H]2N(N(=O)=O)[C@@H]4N([C@H]13)C=O
• Title of publication: 10-Formyl-2,4,6,8,12-pentanitro-2,4,6,8,10,12-hexaazatetracyclo[5.5.0.0^3,11^.0^5,9^]dodecane
• Authors of publication: Jin, Shaohua; Chen, Shusen; Chen, Huaxiong; Li, Lijie; Shi, Yanshan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3112
• a: 8.8 ± 0.0018 Å
• b: 12.534 ± 0.002 Å
• c: 12.829 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1415 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Cell measurement pressure: 101.325 kPa
• 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: 0.0371
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes