Information card for entry 4517967

Structure parameters

• Formula: C36 H60 B2 Ir N O4 P2
• Calculated formula: C36 H60 B2 Ir N O4 P2
• Title of publication: Combined Experimental and Computational Studies of the Mechanism of Dehydrogenative Borylation of Terminal Alkynes Catalyzed by PNP Complexes of Iridium
• Authors of publication: Foley, Bryan J.; Bhuvanesh, Nattamai; Zhou, Jia; Ozerov, Oleg V.
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 9824 - 9836
• a: 14.485 ± 0.003 Å
• b: 16.26 ± 0.004 Å
• c: 17.548 ± 0.004 Å
• α: 84.689 ± 0.003°
• β: 89.852 ± 0.003°
• γ: 71.719 ± 0.003°
• Cell volume: 3906 ± 1.5 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No