Information card for entry 1550018

Structure parameters

• Common name: XC7
• Formula: C23 H24 Cl F Ir N
• Calculated formula: C23 H24 Cl F Ir N
• SMILES: [Ir]12345(Cl)([N](=Cc6c1cc(F)cc6)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Ir(iii)-catalyzed <i>ortho</i> C-H alkylations of (hetero)aromatic aldehydes using alkyl boron reagents.
• Authors of publication: Chen, Xiao-Yang; Sorensen, Erik J.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 48
• Pages of publication: 8951 - 8956
• a: 9.2681 ± 0.0005 Å
• b: 10.4733 ± 0.0005 Å
• c: 10.8722 ± 0.0005 Å
• α: 82.9875 ± 0.0015°
• β: 85.2833 ± 0.0017°
• γ: 74.7986 ± 0.0016°
• Cell volume: 1009.4 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0483
• 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: No
• Has Fobs: No