Information card for entry 2236926

Structure parameters

• Chemical name: 6-[4-Chloro-2-(trifluoromethyl)phenyl]-3-fluoro-2-methylpyridine
• Formula: C13 H8 Cl F4 N
• Calculated formula: C13 H8 Cl F4 N
• SMILES: Clc1ccc(c(c1)C(F)(F)F)c1nc(c(F)cc1)C
• Title of publication: 6-[4-Chloro-2-(trifluoromethyl)phenyl]-3-fluoro-2-methylpyridine
• Authors of publication: Sreenivasa, S.; Manojkumar, K. E.; Suchetan, P. A.; Mohan, N. R.; Palakshamurthy, B. S.; Srinivasan, T.; Velmurgan, D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3370
• a: 13.1813 ± 0.0007 Å
• b: 4.5837 ± 0.0003 Å
• c: 20.4448 ± 0.0011 Å
• α: 90°
• β: 92.441 ± 0.003°
• γ: 90°
• Cell volume: 1234.14 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0641
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes