Information card for entry 2225279

Structure parameters

• Common name: 3-chloro-6-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}pyridazine
• Chemical name: 3-Chloro-6-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}pyridazine
• Formula: C15 H14 Cl F3 N4
• Calculated formula: C15 H14 Cl F3 N4
• SMILES: C(c1cc(ccc1)N1CCN(c2ccc(Cl)nn2)CC1)(F)(F)F
• Title of publication: 3-Chloro-6-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}pyridazine
• Authors of publication: Arslan, Hakan; Utku, Semra; Hardcastle, Kenneth I.; Gökçe, Mehtap; Lense, Sheri
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o532
• a: 9.461 ± 0.006 Å
• b: 6.557 ± 0.004 Å
• c: 24.123 ± 0.016 Å
• α: 90°
• β: 99.89 ± 0.009°
• γ: 90°
• Cell volume: 1474.3 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0484
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes