Information card for entry 1548439

Structure parameters

• Formula: C49 H59 B2 N3 O4
• Calculated formula: C49 H59 B2 N3 O4
• SMILES: O=C(OC)c1ccc(nc1)C(=C\N(c1c(cccc1C)C)B(c1c(cc(cc1C)C)C)c1c(C)cc(cc1C)C)/N(c1c(C)cccc1C)B1OC(C)(C(O1)(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: 8.034 ± 0.003 Å
• b: 10.856 ± 0.004 Å
• c: 26.173 ± 0.01 Å
• α: 97.069 ± 0.005°
• β: 97.132 ± 0.008°
• γ: 102.212 ± 0.009°
• Cell volume: 2187.4 ± 1.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1616
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.1617
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No