Information card for entry 2004727

Structure parameters

• Chemical name: 2,4-dinitro-cis-1,5-dimethyl-2,4-diazabicyclo[3,1.0]hexan-3-one
• Formula: C6 H8 N4 O5
• Calculated formula: C6 H8 N4 O5
• SMILES: [C@@]12(C)N(N(=O)=O)C(=O)N(N(=O)=O)[C@]1(C)C2
• Title of publication: <i>cis</i>-1,5-Dimethyl-2,4-dinitro-2,4-diazabicyclo[3.2.0]heptan-3-one and <i>cis</i>-1,5-Dimethyl-2,4-dinitro-2,4-diazabicyclo[3.1.0]hexan-3-one
• Authors of publication: Deschamps, J. R.; George, C.; Gilardi, R. D.; Gagnon, J. L.; Zajac, Jnr, W. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 993 - 995
• a: 7.306 ± 0.001 Å
• b: 10.83 ± 0.002 Å
• c: 11.525 ± 0.002 Å
• α: 90°
• β: 91.3 ± 0.02°
• γ: 90°
• Cell volume: 911.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1062
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections: 0.1526
• Weighted residual factors for significantly intense reflections: 0.1233
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for significantly intense reflections: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No