Information card for entry 4122723

Structure parameters

• Formula: C16 H23 B O6
• Calculated formula: C16 H23 B O6
• SMILES: O1C(C(OB1c1c(c(OC)c(OC)cc1)C(=O)OC)(C)C)(C)C
• Title of publication: Silyl Phosphorus and Nitrogen Donor Chelates for Homogeneous Ortho Borylation Catalysis.
• Authors of publication: Ghaffari, Behnaz; Preshlock, Sean M.; Plattner, Donald L.; Staples, Richard J.; Maligres, Peter E.; Krska, Shane W.; Maleczka, Jr, Robert E; Smith, 3rd, Milton R
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 41
• Pages of publication: 14345
• a: 23.4123 ± 0.0004 Å
• b: 9.0701 ± 0.0002 Å
• c: 18.5703 ± 0.0003 Å
• α: 90°
• β: 118.601 ± 0.001°
• γ: 90°
• Cell volume: 3462.24 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 172.99 K
• Number of distinct elements: 4
• 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: 0.0701
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1903
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No