Information card for entry 4123494

Structure parameters

• Common name: 1612
• Formula: C96 H74 B2 Cl6 F48 Ir2 N4
• Calculated formula: C96 H74 B2 Cl6 F48 Ir2 N4
• Title of publication: Oxyfunctionalization with Cp*Ir(III)(NHC)(Me)(Cl) with O2: Identification of a Rare Bimetallic Ir(IV) μ-Oxo Intermediate.
• Authors of publication: Lehman, Matthew C.; Pahls, Dale R.; Meredith, Joseph M.; Sommer, Roger D.; Heinekey, D. Michael; Cundari, Thomas R.; Ison, Elon A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 10
• Pages of publication: 3574 - 3584
• a: 12.2843 ± 0.0006 Å
• b: 14.6396 ± 0.0007 Å
• c: 14.7149 ± 0.0008 Å
• α: 99.471 ± 0.001°
• β: 92.014 ± 0.001°
• γ: 99.06 ± 0.001°
• Cell volume: 2572.6 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0617
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No