Information card for entry 4086688

Structure parameters

• Formula: C42 H52 B2 N2 O2
• Calculated formula: C42 H52 B2 N2 O2
• SMILES: B1(N([C-](B(C#[N+]c2c(cccc2C)C)c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)c2c(cccc2C)C)OC(C(O1)(C)C)(C)C
• Title of publication: Ring Contraction of a Pinacolatoboryl Group To Form a 1,2-Oxaboretane Ring: Reaction of Unsymmetrical Diborane(4) with 2,6-Dimethylphenyl Isocyanide
• Authors of publication: Katsuma, Yuhei; Asakawa, Hiroki; Lee, Ka-Ho; Lin, Zhenyang; Yamashita, Makoto
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 15
• Pages of publication: 2563
• a: 14.737 ± 0.005 Å
• b: 15.93 ± 0.005 Å
• c: 33.154 ± 0.012 Å
• α: 90°
• β: 95.62 ± 0.006°
• γ: 90°
• Cell volume: 7746 ± 5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No