Information card for entry 7058020

Structure parameters

• Chemical name: 3,5-Dinitro-4,4'-bipyrazole
• Formula: C6 H4 N6 O4
• Calculated formula: C6 H4 N6 O4
• 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: 6.1653 ± 0.0007 Å
• b: 15.7789 ± 0.0012 Å
• c: 8.7387 ± 0.001 Å
• α: 90°
• β: 107.434 ± 0.01°
• γ: 90°
• Cell volume: 811.06 ± 0.15 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No