Information card for entry 2312476

Structure parameters

• Chemical name: 3,3',5,5'-Tetranitro-4,4'-bipyrazole tetrahydrate
• Formula: C6 H10 N8 O12
• Calculated formula: C6 H10 N8 O12
• SMILES: O=N(=O)c1[nH]nc(N(=O)=O)c1c1c([nH]nc1N(=O)=O)N(=O)=O.O.O.O.O
• 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: 21.4196 ± 0.0008 Å
• b: 6.1927 ± 0.0002 Å
• c: 21.9265 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2908.44 ± 0.18 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes