Information card for entry 2000711

Structure parameters

• Chemical name: 7-acetyl-2,5,9-trinitro-2,5,7,9-tetraazabicyclo[4.3.0]nonan-8-one
• Formula: C7 H9 N7 O8
• Calculated formula: C7 H9 N7 O8
• SMILES: [C@@H]12N(CCN([C@@H]1N(C(=O)N2N(=O)=O)C(=O)C)N(=O)=O)N(=O)=O.[C@H]12N(CCN([C@H]1N(C(=O)N2N(=O)=O)C(=O)C)N(=O)=O)N(=O)=O
• Title of publication: Structure of 7-acetyl-2,5,9-trinitro-2,5,7,9-tetraazabicyclo[4.3.0]nonan-8-one
• Authors of publication: George, C.; Gilardi, R.; Flippen-Anderson, J. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 8
• Pages of publication: 1527 - 1528
• a: 10.615 ± 0.001 Å
• b: 9.115 ± 0.002 Å
• c: 12.948 ± 0.002 Å
• α: 90°
• β: 108.57 ± 0.01°
• γ: 90°
• Cell volume: 1187.6 ± 0.3 ų
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: Cu
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No