Information card for entry 1548438

Structure parameters

• Formula: C45 H62 B2 N2 O4
• Calculated formula: C45 H62 B2 N2 O4
• SMILES: O1C(C(O[B]1[N](=Cc1[n](cc(cc1)C(=O)OC)[B](c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(C)cccc1C)(C)C)(C)C.C(C)CCC
• 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: 11.4491 ± 0.0018 Å
• b: 12.8149 ± 0.0017 Å
• c: 15.929 ± 0.002 Å
• α: 74.652 ± 0.008°
• β: 86.76 ± 0.008°
• γ: 65.452 ± 0.005°
• Cell volume: 2046.2 ± 0.5 ų
• Cell temperature: 93.15 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: 0.1155
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.2066
• Weighted residual factors for all reflections included in the refinement: 0.2377
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No