Information card for entry 4123575

Structure parameters

• Formula: C28 H32 B2 N2
• Calculated formula: C28 H32 B2 N2
• SMILES: N12C(c3[n]([B]2(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cccc3)=CC=CB1C
• Title of publication: Late-Stage Functionalization of 1,2-Dihydro-1,2-azaborines via Regioselective Iridium-Catalyzed C-H Borylation: The Development of a New N,N-Bidentate Ligand Scaffold.
• Authors of publication: Baggett, Andrew W.; Vasiliu, Monica; Li, Bo; Dixon, David A.; Liu, Shih-Yuan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Pages of publication: 150420130653009
• a: 9.6888 ± 0.0011 Å
• b: 13.3356 ± 0.0015 Å
• c: 18.584 ± 0.002 Å
• α: 90°
• β: 102.392 ± 0.0019°
• γ: 90°
• Cell volume: 2345.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0627
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1286
• 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: No