Information card for entry 4086274

Structure parameters

• Formula: C18 H23 B F4 Ir N O
• Calculated formula: C18 H23 B F4 Ir N O
• Title of publication: Selective Aromatic C‒H Hydroxylation Enabled by η6-Coordination to Iridium(III)
• Authors of publication: D’Amato, Erica M.; Neumann, Constanze N.; Ritter, Tobias
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 18
• Pages of publication: 4626
• a: 26.4511 ± 0.0017 Å
• b: 9.2696 ± 0.0007 Å
• c: 39.413 ± 0.003 Å
• α: 90°
• β: 97.784 ± 0.002°
• γ: 90°
• Cell volume: 9574.7 ± 1.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 7
• 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: 0.0713
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No