Information card for entry 1548430

Structure parameters

• Formula: C28 H38 B2 N2 O2
• Calculated formula: C28 H38 B2 N2 O2
• SMILES: O1C(C(OB1N1N(C=CC=C1)B(c1c(cc(cc1C)C)C)c1c(C)cc(cc1C)C)(C)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: 10.134 ± 0.003 Å
• b: 18.98 ± 0.006 Å
• c: 13.58 ± 0.004 Å
• α: 90°
• β: 96.976 ± 0.006°
• γ: 90°
• Cell volume: 2592.7 ± 1.4 ų
• Cell temperature: 93 ± 2 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: 0.0829
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No