Information card for entry 2218293

Structure parameters

• Chemical name: 1-[3,5-Bis(trifluoromethyl)phenyl]-3-(2-pyridyl)thiourea
• Formula: C14 H9 F6 N3 S
• Calculated formula: C14 H9 F6 N3 S
• SMILES: S=C(Nc1ccccn1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: 1-[3,5-Bis(trifluoromethyl)phenyl]-3-(2-pyridyl)thiourea
• Authors of publication: Yue, Huadong; Wang, Yifeng; Xia, Aibao; Luo, Shuping; Xu, Danqian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o858
• a: 15.0907 ± 0.0017 Å
• b: 7.7491 ± 0.0009 Å
• c: 26.709 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3123.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes