Information card for entry 7207735

Structure parameters

• Common name: 2,4,6,8,10,12-hexanitrohexaazisowurtzitane:
• Formula: C24 H60 N21 O15 P3
• Calculated formula: C24 H60 N21 O15 P3
• SMILES: P(=O)(N(C)C)(N(C)C)N(C)C.P(=O)(N(C)C)(N(C)C)N(C)C.P(=O)(N(C)C)(N(C)C)N(C)C.O=N(=O)N1[C@@H]2N(N(=O)=O)C3N([C@@H]2N(N(=O)=O)[C@H]2[C@@H]1N(C3N2N(=O)=O)N(=O)=O)N(=O)=O
• 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: 18.893 ± 0.0003 Å
• b: 12.07295 ± 0.00013 Å
• c: 21.8241 ± 0.0004 Å
• α: 90°
• β: 114.977 ± 0.002°
• γ: 90°
• Cell volume: 4512.4 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections: 0.137
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0187
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No