Information card for entry 7058018

Structure parameters

• Chemical name: 3,3'-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: 2019
• Journal volume: 43
• Journal issue: 3
• Pages of publication: 1305 - 1312
• a: 15.9744 ± 0.0009 Å
• b: 6.5428 ± 0.0008 Å
• c: 8.9414 ± 0.0008 Å
• α: 90°
• β: 118.739 ± 0.01°
• γ: 90°
• Cell volume: 819.41 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No