Information card for entry 7154053

Structure parameters

• Chemical name: 2-methyl-4-phenyl-pyridine
• Formula: C12 H11 N
• Calculated formula: C12 H11 N
• SMILES: n1c(C)cc(cc1)c1ccccc1
• Title of publication: Iridium-catalyzed C-H borylation of pyridines.
• Authors of publication: Sadler, Scott A.; Tajuddin, Hazmi; Mkhalid, Ibraheem A. I.; Batsanov, Andrei S.; Albesa-Jove, David; Cheung, Man Sing; Maxwell, Aoife C.; Shukla, Lena; Roberts, Bryan; Blakemore, David C.; Lin, Zhenyang; Marder, Todd B.; Steel, Patrick G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 37
• Pages of publication: 7318 - 7327
• a: 7.476 ± 0.0006 Å
• b: 20.8897 ± 0.0014 Å
• c: 23.5283 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3674.4 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7153978
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No