Information card for entry 7062208

Structure parameters

• Formula: C13 H16 N20 O16
• Calculated formula: C13 H16 N20 O16
• SMILES: O=N(=O)N1[C@@H]2N([C@@H]3N(N(=O)=O)[C@H]4N(N(=O)=O)[C@@H]3N[C@@H]2N(N(=O)=O)[C@@H]14)CN1[C@@H]2N(N(=O)=O)[C@H]3N(N(=O)=O)[C@@H]2N[C@@H]2N(N(=O)=O)[C@H]3N(N(=O)=O)[C@H]12
• Title of publication: Linking polynitro hexaazaisowurtzitane cages via an N,N'-methylene bridge: a promising strategy for designing energetic ensembles of CL-20 derivatives and adjusting their properties
• Authors of publication: Parakhin, Vladimir V.; Pokhvisneva, Galina V.; Ternikova, Tatyana V.; Shlykova, Nina I.; Samigullina, Aida I.; Nikitin, Sergei V.; Gordeev, Pavel B.; Smirnov, Gennady A.; Kon’kova, Tatyana S.; Lempert, David B.; Pivkina, Alla N.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 5
• Pages of publication: 2444 - 2455
• a: 8.06669 ± 0.00019 Å
• b: 13.541 ± 0.0003 Å
• c: 11.9398 ± 0.0002 Å
• α: 90°
• β: 101.395 ± 0.0019°
• γ: 90°
• Cell volume: 1278.49 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No