Information card for entry 7207733

Structure parameters

• Chemical name: 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane: 1,4-dioxane (1:4) Co-crystal
• Formula: C10 H17 N6 O9.5
• Calculated formula: C10 H17 N6 O9.5
• Title of publication: Crystal engineering of energetic materials: Co-crystals of CL-20
• Authors of publication: Millar, David I. A.; Maynard-Casely, Helen E.; Allan, David R.; Cumming, Adam S.; Lennie, Alistair R.; Mackay, Alexandra J.; Oswald, Iain D. H.; Tang, Chiu C.; Pulham, Colin R.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 3742
• a: 10.3061 ± 0.0003 Å
• b: 10.7691 ± 0.0003 Å
• c: 14.5298 ± 0.0004 Å
• α: 73.897 ± 0.002°
• β: 89.527 ± 0.002°
• γ: 85.057 ± 0.002°
• Cell volume: 1543.38 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for all reflections: 0.1526
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No