Information card for entry 2019357

Structure parameters

• 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: Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX
• Authors of publication: Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan
• Journal of publication: Acta Crystallographica Section A Foundations of Crystallography
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: 160 - 173
• a: 11.4425 ± 0.0003 Å
• b: 10.6106 ± 0.0003 Å
• c: 13.1558 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1597.27 ± 0.08 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for all reflections included in the refinement: 0.0165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No