Information card for entry 4133050

Structure parameters

• Formula: C63.17 H42.35 B Cl2.35 F24 Ir N2 O2
• Calculated formula: C63.172 H42.344 B Cl2.344 F24.012 Ir N2 O2
• Title of publication: Ir(III)-Catalyzed Stereoselective Haloamidation of Alkynes Enabled by Ligand Participation.
• Authors of publication: Hong, Seung Youn; Son, Junsoo; Kim, Dongwook; Chang, Sukbok
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 39
• Pages of publication: 12359 - 12363
• a: 19.4538 ± 0.0008 Å
• b: 15.5386 ± 0.0007 Å
• c: 21.3223 ± 0.001 Å
• α: 90°
• β: 93.348 ± 0.002°
• γ: 90°
• Cell volume: 6434.4 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No