Information card for entry 2242157

Structure parameters

• Chemical name: 4-(4-Methylphenylethynyl)-2,2'-bipyridine
• Formula: C19 H14 N2
• Calculated formula: C19 H14 N2
• SMILES: c1(ccc(C#Cc2cc(ncc2)c2ncccc2)cc1)C
• Title of publication: Crystal structures of three 4-substituted-2,2'-bipyridines synthesized by Sonogashira and Suzuki‒Miyaura cross-coupling reactions
• Authors of publication: Luong Thi Thu, Thuy; Nguyen Bich, Ngan; Nguyen, Hien; Van Meervelt, Luc
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 610 - 615
• a: 9.8697 ± 0.0007 Å
• b: 12.604 ± 0.0007 Å
• c: 22.8414 ± 0.0013 Å
• α: 90°
• β: 97.89 ± 0.006°
• γ: 90°
• Cell volume: 2814.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• 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: 0.0898
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes