Information card for entry 1548442

Structure parameters

• Formula: C39 H47 B2 F3 N2 O2
• Calculated formula: C39 H47 B2 F3 N2 O2
• SMILES: FC(F)(F)C1=C/C(N(C=C1)B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C\N(c1c(C)cccc1C)B1OC(C(O1)(C)C)(C)C
• Title of publication: Reactivity of highly Lewis acidic diborane(4) towards pyridine and isocyanide: formation of boraalkene-pyridine complex and <i>ortho</i>-functionalized pyridine derivatives.
• Authors of publication: Katsuma, Yuhei; Asakawa, Hiroki; Yamashita, Makoto
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 1301 - 1310
• a: 14.252 ± 0.003 Å
• b: 17.527 ± 0.003 Å
• c: 14.877 ± 0.003 Å
• α: 90°
• β: 93.855 ± 0.003°
• γ: 90°
• Cell volume: 3707.8 ± 1.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.1162
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No