Information card for entry 4125084

Structure parameters

• Formula: C33 H39 B2 F3 O2
• Calculated formula: C33 H39 B2 F3 O2
• SMILES: C(=C(c1ccc(cc1)C(F)(F)F)\B1OC(C(O1)(C)C)(C)C)/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: 8.4771 ± 0.0016 Å
• b: 12.1269 ± 0.0017 Å
• c: 16.329 ± 0.003 Å
• α: 70.166 ± 0.008°
• β: 81.088 ± 0.009°
• γ: 69.721 ± 0.008°
• Cell volume: 1479.9 ± 0.5 ų
• Cell temperature: 93 ± 2 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: 0.0802
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No