Information card for entry 4067059

Structure parameters

• Common name: jonll67
• Formula: C32 H33 Cl Ir N O2
• Calculated formula: C32 H33 Cl Ir N O2
• SMILES: [Ir]12345(Cl)([n]6c(c7c(C(=C1c1ccccc1)C(=O)OCC)cccc7)cccc6)[c]1([c]5([c]4([c]3([c]21C)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: 15.116 ± 0.002 Å
• b: 13.727 ± 0.002 Å
• c: 16.132 ± 0.002 Å
• α: 90°
• β: 114.127 ± 0.002°
• γ: 90°
• Cell volume: 3054.9 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1088
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No