Information card for entry 7157872

Structure parameters

• Chemical name: 2-(benzylamino)-4-methyl-5-((2,2,2-trifluoroethyl)thio)nicotinonitrile
• Formula: C16 H14 F3 N3 S
• Calculated formula: C16 H14 F3 N3 S
• SMILES: S(c1c(c(c(nc1)NCc1ccccc1)C#N)C)CC(F)(F)F
• Title of publication: Synthesis of multi-substituted pyridines from ylidenemalononitriles and their emission properties.
• Authors of publication: de Souza, Juliana M.; Abdiaj, Irini; Chen, Jiaqi; Hanson, Kenneth; de Oliveira, Kleber T.; McQuade, D. Tyler
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 1991 - 1999
• a: 5.3363 ± 0.0001 Å
• b: 11.5026 ± 0.0002 Å
• c: 25.9164 ± 0.0005 Å
• α: 94.122 ± 0.002°
• β: 94.41 ± 0.002°
• γ: 102.197 ± 0.002°
• Cell volume: 1543.92 ± 0.05 ų
• Cell temperature: 99.96 ± 0.12 K
• Ambient diffraction temperature: 99.96 ± 0.12 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: 0.0621
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No