Information card for entry 2312477

Structure parameters

• Chemical name: 3,3',5,5'-Tetranitro-4,4'-bipyrazole pentahydrate
• Formula: C6 H12 N8 O13
• Calculated formula: C6 H12 N8 O13
• Title of publication: Two metastable high hydrates of energetic material 3,3',5,5'-tetranitro-4,4'-bipyrazole.
• Authors of publication: Domasevitch, Kostiantyn V.; Krautscheid, Harald
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 5
• a: 11.2164 ± 0.0005 Å
• b: 20.8114 ± 0.0006 Å
• c: 6.6646 ± 0.0003 Å
• α: 90°
• β: 90.435 ± 0.004°
• γ: 90°
• Cell volume: 1555.67 ± 0.11 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes