Information card for entry 7058021

Structure parameters

• Chemical name: 3,3',5,5'-Tetranitro-4,4'-bipyrazole
• Formula: C6 H2 N8 O8
• Calculated formula: C6 H2 N8 O8
• Title of publication: Facile and selective polynitrations at the 4-pyrazolyl dual backbone: A straightforward access to a series of high-density energetic materials
• Authors of publication: Domasevitch, Konstantin V.; Gospodinov, Ivan; Krautscheid, Harald; Klapoetke, Thomas M.; Stierstorfer, Joerg
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 3
• Pages of publication: 1305 - 1312
• a: 16.4281 ± 0.0013 Å
• b: 16.4281 ± 0.0013 Å
• c: 8.3705 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2259.1 ± 0.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No