Information card for entry 7062213

Structure parameters

• Formula: C27 H33 N31 O28
• Calculated formula: C27 H33 N31 O28
• SMILES: O=N(=O)N1[C@H]2N(N(=O)=O)[C@@H]3N([C@@H]4N(N(=O)=O)[C@H]2N(N(=O)=O)[C@@H]4N([C@H]13)CC(N(=O)=O)(N(=O)=O)N(=O)=O)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)CC(N(=O)=O)(N(=O)=O)N(=O)=O.N#CC.N#CC.N#CC.N#CC.N#CC
• 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: 26.0971 ± 0.0002 Å
• b: 11.66535 ± 0.00008 Å
• c: 36.7954 ± 0.0003 Å
• α: 90°
• β: 103.706 ± 0.0008°
• γ: 90°
• Cell volume: 10882.7 ± 0.15 ų
• Cell temperature: 100.1 ± 0.1 K
• Ambient diffraction temperature: 100.1 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No