Information card for entry 1548435

Structure parameters

• Formula: C37 H47 B2 N3 O2
• Calculated formula: C37 H47 B2 N3 O2
• SMILES: B(N1C(=CN(C=C1)B1OC(C(O1)(C)C)(C)C)/C=N/c1c(cccc1C)C)(c1c(C)cc(cc1C)C)c1c(cc(cc1C)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: 15.319 ± 0.002 Å
• b: 13.7912 ± 0.0018 Å
• c: 17.481 ± 0.003 Å
• α: 90°
• β: 112.051 ± 0.002°
• γ: 90°
• Cell volume: 3423 ± 0.9 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No