Information card for entry 7126543

Structure parameters

• Formula: C26 H35 B10 F3 Ir N O2
• Calculated formula: C26 H35 B10 F3 Ir N O2
• SMILES: [Ir]12345([n]6ccccc6c6ccc(cc56)C(F)(F)F)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)OC(=O)[C]1234[C]567(C)[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121
• Title of publication: Ir-catalyzed selective dehydrogenative cross-coupling of aryls with o-carboranes via a mixed directing-group strategy.
• Authors of publication: Chen, Yu; Quan, Yangjian; Xie, Zuowei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 51
• Pages of publication: 7001 - 7004
• a: 11.8847 ± 0.0019 Å
• b: 12.265 ± 0.0017 Å
• c: 12.2774 ± 0.0016 Å
• α: 90.795 ± 0.004°
• β: 114.061 ± 0.004°
• γ: 106.385 ± 0.004°
• Cell volume: 1550.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0513
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.315
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No