Information card for entry 4110146

Structure parameters

• Formula: C4 H8 N8 O8
• Calculated formula: C4 H8 N8 O8
• SMILES: C1N(CN(CN(CN1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Structure and Bonding in β-HMX-Characterization of a Trans-Annular N...N Interaction
• Authors of publication: Elizabeth A. Zhurova; Vladimir V. Zhurov; A. Alan Pinkerton
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 13887 - 13893
• a: 6.5209 ± 0.0002 Å
• b: 10.761 ± 0.0002 Å
• c: 7.3062 ± 0.0002 Å
• α: 90°
• β: 102.058 ± 0.002°
• γ: 90°
• Cell volume: 501.37 ± 0.02 ų
• Cell temperature: 20 ± 2 K
• 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
• Residual factor for significantly intense reflections: 0.0111
• Weighted residual factors for all reflections included in the refinement: 0.0093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No