Information card for entry 7157868

Structure parameters

• Chemical name: 2-(benzylamino)-5-((4-methoxyphenyl)thio)-4-phenylnicotinonitrile
• Formula: C26 H21 N3 O S
• Calculated formula: C26 H21 N3 O S
• SMILES: S(c1c(c2ccccc2)c(c(NCc2ccccc2)nc1)C#N)c1ccc(OC)cc1
• 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: 8.9364 ± 0.0003 Å
• b: 10.9906 ± 0.0003 Å
• c: 12.2832 ± 0.0003 Å
• α: 74.382 ± 0.002°
• β: 74.161 ± 0.003°
• γ: 69.175 ± 0.003°
• Cell volume: 1064.71 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0391
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No