Information card for entry 1548436

Structure parameters

• Formula: C38 H48 B2 N2 O2
• Calculated formula: C38 H48 B2 N2 O2
• SMILES: N1(C=CC=C/C1=C\N(B1OC(C(O1)(C)C)(C)C)c1c(cccc1C)C)B(c1c(cc(cc1C)C)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: 8.565 ± 0.003 Å
• b: 33.036 ± 0.012 Å
• c: 11.991 ± 0.005 Å
• α: 90°
• β: 90.444 ± 0.004°
• γ: 90°
• Cell volume: 3393 ± 2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1455
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.1963
• 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: No
• Has Fobs: No