Information card for entry 7058019

Structure parameters

• Chemical name: 3,5,3'-Trinitro-4,4'-bipyrazole
• Formula: C6 H3 N7 O6
• Calculated formula: C6 H3 N7 O6
• 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: 2018
• a: 8.6064 ± 0.0008 Å
• b: 11.9636 ± 0.0009 Å
• c: 10.12 ± 0.0009 Å
• α: 90°
• β: 114.148 ± 0.01°
• γ: 90°
• Cell volume: 950.81 ± 0.16 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 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: 0.0701
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No