Information card for entry 7104165

Structure parameters

• Chemical name: Beta-1,3,5-trinitrohexahydro-1,3,5-triazine
• Formula: C3 H6 N6 O6
• Calculated formula: C3 H6 N6 O6
• SMILES: O=N(=O)N1CN(CN(C1)N(=O)=O)N(=O)=O
• Title of publication: The crystal structure of beta-RDX-an elusive form of an explosive revealed.
• Authors of publication: Millar, David I A; Oswald, Iain D H; Francis, Duncan J; Marshall, William G; Pulham, Colin R; Cumming, Adam S
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 5
• Pages of publication: 562 - 564
• a: 15.0972 ± 0.0007 Å
• b: 7.5463 ± 0.0004 Å
• c: 14.4316 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1644.16 ± 0.13 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 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: 0.0975
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections: 0.1405
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 0.7647
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No