Information card for entry 2201710

Structure parameters

• Chemical name: cis-(1H,5H)-2,4-dinitro-6,8-dipropionyl-2,4,6,8-tetraazabicyclo[3.3.0]octane
• Formula: C10 H16 N6 O6
• Calculated formula: C10 H16 N6 O6
• Title of publication: <i>cis</i>-2,4-Dinitro-6,8-dipropionyl-1<i>H</i>,5<i>H</i>-2,4,6,8-tetraazabicyclo[3.3.0]octane, a precursor of the energetic compound `bicyclo-HMX'
• Authors of publication: Gilardi, Richard; George, Clifford; Evans, Robin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: o969 - o971
• a: 23.8006 ± 0.0004 Å
• b: 6.1611 ± 0.0001 Å
• c: 20.2972 ± 0.0004 Å
• α: 90°
• β: 106.539 ± 0.001°
• γ: 90°
• Cell volume: 2853.2 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes