Information card for entry 7157873

Structure parameters

• Chemical name: 5-((4-methoxyphenyl)thio)-4-(4-nitrophenyl)-2-(propylamino)nicotinonitrile
• Formula: C22 H20 N4 O3 S
• Calculated formula: C22 H20 N4 O3 S
• SMILES: S(c1ccc(OC)cc1)c1c(c(C#N)c(NCCC)nc1)c1ccc(N(=O)=O)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: 14.1835 ± 0.0002 Å
• b: 24.2903 ± 0.0004 Å
• c: 6.0587 ± 0.0001 Å
• α: 90°
• β: 92.304 ± 0.001°
• γ: 90°
• Cell volume: 2085.66 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0405
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No