Information card for entry 1548445

Structure parameters

• Formula: C45 H64 B2 N2 O3
• Calculated formula: C45 H64 B2 N2 O3
• SMILES: O(c1c[n](ccc1)[B](=C(\N(c1c(cccc1C)C)B1OC(C(O1)(C)C)(C)C)c1c(cc(cc1C)C)C)\c1c(cc(cc1C)C)C)C.CCCCCC
• 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: 19.208 ± 0.003 Å
• b: 13.253 ± 0.002 Å
• c: 16.091 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4096.2 ± 1.2 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No