Information card for entry 4128015

Structure parameters

• Formula: C64.82 H48.65 B Cl1.65 F24 Ir N3 O3
• Calculated formula: C64.822 H48.644 B Cl1.644 F24 Ir N3 O3
• Title of publication: Stereodefined Access to Lactams via Olefin Difunctionalization: Iridium Nitrenoids as a Motif of LUMO-Controlled Dipoles.
• Authors of publication: Hong, Seung Youn; Chang, Sukbok
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 26
• Pages of publication: 10399 - 10408
• a: 12.818 ± 0.003 Å
• b: 14.861 ± 0.003 Å
• c: 35.425 ± 0.007 Å
• α: 90°
• β: 90.91 ± 0.03°
• γ: 90°
• Cell volume: 6747 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.67 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No