Information card for entry 2215068

Structure parameters

• Chemical name: 2-[3-(Trifluoromethyl)phenyl]perhydro-1,2,4-triazolo[1,2-a]pyridazine-1,3-dione
• Formula: C13 H12 F3 N3 O2
• Calculated formula: C13 H12 F3 N3 O2
• SMILES: O=C1N2CCCCN2C(=O)N1c1cccc(c1)C(F)(F)F
• Title of publication: 2-[3-(Trifluoromethyl)phenyl]perhydro-1,2,4-triazolo[1,2-<i>a</i>]pyridazine-1,3-dione
• Authors of publication: Zu-Guang Sun; Xiao-Qing Li; Wei Xu; Xiao-Hua Du
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3840 - o3840
• a: 6.8348 ± 0.0009 Å
• b: 8.0756 ± 0.0011 Å
• c: 12.077 ± 0.0017 Å
• α: 90.994 ± 0.002°
• β: 98.153 ± 0.002°
• γ: 95.63 ± 0.003°
• Cell volume: 656.34 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes