Information card for entry 4512822

Structure parameters

• Formula: C31 H32 B2 N2 O2
• Calculated formula: C31 H32 B2 N2 O2
• SMILES: N1c2c3c(NB1CC(=C(c1ccccc1)c1ccccc1)B1OC(C(O1)(C)C)(C)C)cccc3ccc2
• Title of publication: Regio- and Chemoselective Diboration of Allenes with Unsymmetrical Diboron: Formation of Vinyl and Allyl Boronic Acid Derivatives
• Authors of publication: Guo, Xi; Nelson, Amanda K.; Slebodnick, Carla; Santos, Webster L.
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Pages of publication: 2172
• a: 9.5673 ± 0.0004 Å
• b: 12.0514 ± 0.0004 Å
• c: 12.4802 ± 0.0005 Å
• α: 85.896 ± 0.003°
• β: 77.575 ± 0.003°
• γ: 73.572 ± 0.003°
• Cell volume: 1347.8 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0661
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No