Information card for entry 7134259

Structure parameters

• Formula: C2 H5 As2 F12 N3 O2
• Calculated formula: C2 H5 As2 F12 N3 O2
• Title of publication: Charge distribution and aromaticity in protonated urazole.
• Authors of publication: Nitzer, Alexander; Jessen, Christoph; Kornath, Andreas J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 22
• Pages of publication: 4367 - 4370
• a: 9.4694 ± 0.0007 Å
• b: 11.68 ± 0.0007 Å
• c: 21.1896 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2343.6 ± 0.3 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 6
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No