Information card for entry 7153980

Structure parameters

• Chemical name: 4,4'-bis(Bpin)-2,2'-bipyridine
• Formula: C22 H30 B2 N2 O4
• Calculated formula: C22 H30 B2 N2 O4
• SMILES: O1B(OC(C1(C)C)(C)C)c1cc(ncc1)c1nccc(B2OC(C(O2)(C)C)(C)C)c1
• 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: 20.849 ± 0.004 Å
• b: 6.6532 ± 0.0012 Å
• c: 15.874 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2201.9 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1096
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No