Information card for entry 4118249

Structure parameters

• Formula: C20 H31 B N2 O6
• Calculated formula: C20 H31 B N2 O6
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(OC(=O)N(C)C)ccc1NC(=O)OC(C)(C)C
• Title of publication: Outer-Sphere Direction in Iridium C-H Borylation
• Authors of publication: Philipp C. Roosen; Venkata A. Kallepalli; Buddhadeb Chattopadhyay; Daniel A. Singleton; Robert E. Maleczka; Milton R. Smith
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11350 - 11353
• a: 9.5289 ± 0.0005 Å
• b: 35.4913 ± 0.0019 Å
• c: 13.1869 ± 0.0008 Å
• α: 90°
• β: 91.204 ± 0.003°
• γ: 90°
• Cell volume: 4458.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.2242
• Weighted residual factors for all reflections included in the refinement: 0.2409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No