Information card for entry 4125077

Structure parameters

• Formula: C32 H39 B2 Br O2
• Calculated formula: C32 H39 B2 Br O2
• SMILES: C(=C(\B1OC(C(O1)(C)C)(C)C)c1ccc(cc1)Br)/B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Direct and Base-Catalyzed Diboration of Alkynes Using the Unsymmetrical Diborane(4), pinB-BMes2.
• Authors of publication: Kojima, Chiemi; Lee, Ka-Ho; Lin, Zhenyang; Yamashita, Makoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 20
• Pages of publication: 6662 - 6669
• a: 11.783 ± 0.004 Å
• b: 15.689 ± 0.005 Å
• c: 15.773 ± 0.005 Å
• α: 90°
• β: 99.815 ± 0.005°
• γ: 90°
• Cell volume: 2873.2 ± 1.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No