Information card for entry 7112907

Structure parameters

• Formula: C3 H6 N6 O6
• Calculated formula: C3 H6 N6 O6
• SMILES: N1(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)C1
• Title of publication: Pressure-cooking of explosives‒the crystal structure of epsilon-RDX as determined by X-ray and neutron diffraction.
• Authors of publication: Millar, David I. A.; Oswald, Iain D. H.; Barry, Christopher; Francis, Duncan J.; Marshall, William G.; Pulham, Colin R.; Cumming, Adam S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 31
• Pages of publication: 5662 - 5664
• a: 7.0324 ± 0.0011 Å
• b: 10.53 ± 0.003 Å
• c: 8.7909 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 651 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections: 0.141
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9482
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No