Information card for entry 7715269

Structure parameters

• Formula: C8 H6 N12 O8
• Calculated formula: C8 H6 N12 O8
• SMILES: O=N(=O)N1C2N(N(=O)=O)[C@@H]3N([C@@H]4N(N(=O)=O)C2N(N(=O)=O)[C@@H]4N([C@H]13)C#N)C#N
• Title of publication: Highly energetic <i>N</i>-cyano-substituted CL-20 analogues: challenging the stability limits of polynitro hexaazaisowurtzitanes.
• Authors of publication: Parakhin, Vladimir V.; Pokhvisneva, Galina V.; Shlykova, Nina I.; Samigullina, Aida I.; Nikitin, Sergei V.; Smirnov, Gennady A.; Gordeev, Pavel B.; Kon'kova, Tatyana S.; Lempert, David B.; Pivkina, Alla N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 6100 - 6111
• a: 7.78897 ± 0.00007 Å
• b: 13.33467 ± 0.00014 Å
• c: 13.4304 ± 0.00012 Å
• α: 90°
• β: 93.7723 ± 0.0008°
• γ: 90°
• Cell volume: 1391.9 ± 0.02 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 K
• Number of distinct elements: 4
• 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: 0.0317
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No