Information card for entry 2240706

Structure parameters

• Chemical name: 2-(<i>p</i>-Tolyl)-6-(trifluoromethyl)benzo[<i>b</i>]thiophene-3-carbonitrile
• Formula: C17 H10 F3 N S
• Calculated formula: C17 H10 F3 N S
• SMILES: s1c2cc(ccc2c(c1c1ccc(cc1)C)C#N)C(F)(F)F
• Title of publication: Crystal structure of 2-(<i>p</i>-tolyl)-6-(trifluoromethyl)benzo[<i>b</i>]thiophene-3-carbonitrile
• Authors of publication: Sandhya, N. C.; Naveen, S.; Lokanath, N. K.; Ananda, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: o382
• a: 13.7576 ± 0.0005 Å
• b: 14.5343 ± 0.0006 Å
• c: 7.1353 ± 0.0003 Å
• α: 90°
• β: 92.817 ± 0.003°
• γ: 90°
• Cell volume: 1425.03 ± 0.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 296 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: 0.0682
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes