Information card for entry 1548437

Structure parameters

• Formula: C48 H56 B2 F3 N3 O2
• Calculated formula: C48 H56 B2 F3 N3 O2
• SMILES: FC(F)(F)c1ccnc(C(=C\N(c2c(C)cccc2C)[B](c2c(C)cc(C)cc2C)c2c(C)cc(cc2C)C)/N(c2c(C)cccc2C)B2OC(C)(C)C(O2)(C)C)c1
• 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: 14.692 ± 0.007 Å
• b: 11.21 ± 0.005 Å
• c: 27.115 ± 0.012 Å
• α: 90°
• β: 105.567 ± 0.007°
• γ: 90°
• Cell volume: 4302 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1242
• Residual factor for significantly intense reflections: 0.0985
• Weighted residual factors for significantly intense reflections: 0.2047
• Weighted residual factors for all reflections included in the refinement: 0.2199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No