Information card for entry 7236318

Structure parameters

• Formula: C6 H6 Cl N10 O7
• Calculated formula: C6 H6 Cl N10 O7
• Title of publication: Connecting energetic nitropyrazole and aminotetrazole moieties with N,N′-ethylene bridges: A promising approach for fine tuning energetic properties
• Authors of publication: Kumar, Dheeraj; He, Chunlin; Mitchell, Lauren A.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2016
• Journal volume: 4
• Journal issue: 23
• Pages of publication: 9220
• a: 20.688 ± 0.004 Å
• b: 5.4867 ± 0.0011 Å
• c: 12.0035 ± 0.0019 Å
• α: 90°
• β: 104.552 ± 0.012°
• γ: 90°
• Cell volume: 1318.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1011
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No