Information card for entry 2201709

Structure parameters

• Common name: bicyclo-HMX
• Chemical name: cis-2,4,6,8-Tetranitro-1H,5H-2,4,6,8-tetraazabicyclo[3.3.0]octane
• Formula: C4 H6 N8 O8
• Calculated formula: C4 H6 N8 O8
• SMILES: C12N(N(=O)=O)CN(N(=O)=O)C1N(N(=O)=O)CN2N(=O)=O
• Title of publication: <i>cis</i>-2,4,6,8-Tetranitro-1<i>H</i>,5<i>H</i>-2,4,6,8-tetraazabicyclo[3.3.0]octane, the energetic compound `bicyclo-HMX'
• Authors of publication: Gilardi, Richard; Flippen-Anderson, Judith L.; Evans, Robin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: o972 - o974
• a: 8.5979 ± 0.0002 Å
• b: 6.9495 ± 0.0002 Å
• c: 8.9726 ± 0.0002 Å
• α: 90°
• β: 101.783 ± 0.002°
• γ: 90°
• Cell volume: 524.83 ± 0.02 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes