Information card for entry 4123495

Structure parameters

• Common name: in glove box
• Formula: C96.5 H77 B2 Cl F48 Ir2 N4 O
• Calculated formula: C96.451 H76.902 B2 Cl0.902 F48 Ir2 N4 O
• 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: 12.1204 ± 0.0005 Å
• b: 19.0435 ± 0.0007 Å
• c: 23.9068 ± 0.0009 Å
• α: 79.424 ± 0.002°
• β: 76.185 ± 0.002°
• γ: 80.912 ± 0.002°
• Cell volume: 5229.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1722
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No