Information card for entry 2204059

Structure parameters

• Chemical name: 2,5,7-trinitro-2,5,7,9-tetraazabicyclo[4.3.0]nonan-8-one
• Formula: C5 H7 N7 O7
• Calculated formula: C5 H7 N7 O7
• SMILES: O=C1N(N(=O)=O)[C@@H]2N(N(=O)=O)CCN(N(=O)=O)[C@@H]2N1.O=C1N(N(=O)=O)[C@H]2N(N(=O)=O)CCN(N(=O)=O)[C@H]2N1
• Title of publication: 2,5,7-Trinitro-2,5,7,9-tetraazabicyclo[4.3.0]nonan-8-one
• Authors of publication: Butcher, Ray J.; Evans, Robin; Gilardi, R.
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1375 - o1377
• a: 23.607 ± 0.003 Å
• b: 6.7381 ± 0.0008 Å
• c: 12.7583 ± 0.0016 Å
• α: 90°
• β: 110.215 ± 0.002°
• γ: 90°
• Cell volume: 1904.4 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• 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: 0.0588
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.251
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No