Information card for entry 4519194

Structure parameters

• Formula: C5 H K2 N7 O10
• Calculated formula: C5 H K2 N7 O10
• Title of publication: Pushing the Limit of Nitro Groups on a Pyrazole Ring with Energy-Stability Balance.
• Authors of publication: Singh, Jatinder; Staples, Richard J.; Shreeve, Jean'ne M.
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2021
• Journal volume: 13
• Journal issue: 51
• Pages of publication: 61357 - 61364
• a: 14.0151 ± 0.0004 Å
• b: 9.5909 ± 0.0003 Å
• c: 9.1204 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1225.94 ± 0.07 ų
• Cell temperature: 99.97 ± 0.18 K
• Ambient diffraction temperature: 99.97 ± 0.18 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No