Information card for entry 2204569

Structure parameters

• Chemical name: N-phenylethyl-N'-[3-(trifluoromethyl)phenyl]thiourea
• Formula: C16 H15 F3 N2 S
• Calculated formula: C16 H15 F3 N2 S
• SMILES: S=C(Nc1cc(ccc1)C(F)(F)F)NCCc1ccccc1
• Title of publication: <i>N</i>-Phenylethyl-<i>N</i>'-[3-(trifluoromethyl)phenyl]thiourea
• Authors of publication: Chopra, Deepak; Choudhury, A. R.; Nagarajan, K.; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o1970 - o1971
• a: 6.978 ± 0.003 Å
• b: 7.298 ± 0.003 Å
• c: 16.064 ± 0.007 Å
• α: 77.05 ± 0.006°
• β: 83.614 ± 0.006°
• γ: 86.078 ± 0.007°
• Cell volume: 791.5 ± 0.6 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: 0.1546
• Residual factor for significantly intense reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.1649
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes