Information card for entry 7201778

Structure parameters

• Chemical name: cyclotrimethylene-trinitramine
• Formula: C3 H6 N6 O6
• Calculated formula: C3 H6 N6 O6
• SMILES: C1N(CN(CN1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Explosives under pressure—the crystal structure of γ-RDX as determined by high-pressure X-ray and neutron diffraction
• Authors of publication: Davidson, Alistair J.; Oswald, Iain D. H.; Francis, Duncan J.; Lennie, Alistair R.; Marshall, William G.; Millar, David I. A.; Pulham, Colin R.; Warren, John E.; Cumming, Adam S.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 162
• a: 12.565 ± 0.0019 Å
• b: 9.4769 ± 0.0006 Å
• c: 10.9297 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1301.5 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Ambient diffracton pressure: 5200000 kPa
• 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: 0.0893
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections: 0.1809
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8652
• Diffraction radiation wavelength: 0.671 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No