Information card for entry 2242155

Structure parameters

• Chemical name: 4-(Pyridin-3-ylethynyl)-2,2'-bipyridine
• Formula: C17 H11 N3
• Calculated formula: C17 H11 N3
• SMILES: n1c(cc(cc1)C#Cc1cnccc1)c1ncccc1
• 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: 3.7436 ± 0.0003 Å
• b: 34.146 ± 0.003 Å
• c: 10.7528 ± 0.0009 Å
• α: 90°
• β: 94.799 ± 0.008°
• γ: 90°
• Cell volume: 1369.7 ± 0.2 ų
• Cell temperature: 100 ± 2 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: 0.0924
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2025
• Weighted residual factors for all reflections included in the refinement: 0.2083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes