Information card for entry 4067056

Structure parameters

• Common name: jonll57b
• Formula: C27 H31 Cl Ir N O2
• Calculated formula: C27 H31 Cl Ir N O2
• SMILES: [Ir]12345(Cl)([n]6c(c7c(C(=C1C(=O)OCC)C)cccc7)cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Reactivity and Regioselectivity of Insertion of Unsaturated Molecules into M−C (M = Ir, Rh) Bonds of Cyclometalated Complexes
• Authors of publication: Li, Ling; Jiao, Yunzhe; Brennessel, William W.; Jones, William D.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 20
• Pages of publication: 4593
• a: 11.0411 ± 0.0009 Å
• b: 16.0222 ± 0.0013 Å
• c: 16.1837 ± 0.0013 Å
• α: 63.143 ± 0.001°
• β: 87.654 ± 0.002°
• γ: 72.193 ± 0.002°
• Cell volume: 2415.8 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0696
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No