Information card for entry 2023123

Structure parameters

• Chemical name: (3<i>Z</i>)-4-[(4-Amino-1,2,5-oxadiazol-3-yl)amino]-3-bromo-1,1,1-trifluorobut-3-en-2-one
• Formula: C6 H4 Br F3 N4 O2
• Calculated formula: C6 H4 Br F3 N4 O2
• Title of publication: Synthesis, crystal structure and Hirshfeld surface analysis of (3Z)-4-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-3-bromo-1,1,1-trifluorobut-3-en-2-one
• Authors of publication: Guseinov, Firudin I.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Ovsyannikov, Viacheslav O.; Ugrak, Bogdan I.; Lavrova, Oksana M.; Samigullina, Aida I.; Bhattarai, Ajaya
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 6
• a: 4.95281 ± 0.00003 Å
• b: 14.0515 ± 0.0001 Å
• c: 13.5208 ± 0.0001 Å
• α: 90°
• β: 95.1372 ± 0.0006°
• γ: 90°
• Cell volume: 937.192 ± 0.011 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No