Information card for entry 7062211

Structure parameters

• Formula: C13 H14 N22 O19
• Calculated formula: C13 H14 N21.9997 O18.9997
• 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: 21.5383 ± 0.0001 Å
• b: 21.5383 ± 0.0001 Å
• c: 26.3607 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12228.7 ± 0.12 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No