Information card for entry 7230122

Structure parameters

• Formula: C8 H9 N13 O12
• Calculated formula: C8 H9 N13 O12
• SMILES: O=N(=O)N1[C@@H]2[C@@H]3N([C@@H]4[C@H]1N(C(C(N3N(=O)=O)N2N(=O)=O)N4N(=O)=O)N(=O)=O)N(=O)=O.N#CC
• Title of publication: Preparation, crystal structure and solution-mediated phase transformation of a novel solid-state form of CL-20
• Authors of publication: Pan, Bochen; Dang, Leping; Wang, Zhanzhong; Jiang, Jun; Wei, Hongyuan
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 11
• Pages of publication: 1553
• a: 29.746 ± 0.006 Å
• b: 7.8121 ± 0.0016 Å
• c: 19.757 ± 0.004 Å
• α: 90°
• β: 130.51 ± 0.03°
• γ: 90°
• Cell volume: 3491 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No