Information card for entry 8105654

Structure parameters

• Formula: C21 H30 N24 O33
• Calculated formula: C21 H30 N24 O33
• SMILES: [C@@H]12[C@H]3N(C(C4N([C@H]([C@@H](N3N(=O)=O)N4N(=O)=O)N2N(=O)=O)N(=O)=O)N1N(=O)=O)N(=O)=O.[C@@H]12[C@H]3N([C@H]4[C@@H](N1N(=O)=O)N(C(C(N2N(=O)=O)N3N(=O)=O)N4N(=O)=O)N(=O)=O)N(=O)=O.COC(=O)OC.COC(=O)OC.COC(=O)OC
• Title of publication: The pseudosymmetric crystal structure of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane dimethyl carbonate (2/3), C21H30N24O33
• Authors of publication: Shen, Fanfan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 3
• Pages of publication: 387 - 389
• a: 12.6527 ± 0.0016 Å
• b: 16.395 ± 0.002 Å
• c: 20.606 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4274.5 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No