Information card for entry 4067052

Structure parameters

• Common name: jonll60
• Formula: C23 H25 Cl Ir N
• Calculated formula: C23 H25 Cl Ir N
• SMILES: [Ir]12345(Cl)([n]6c(c7c(C=C1)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: 16.154 ± 0.002 Å
• b: 14.4567 ± 0.0019 Å
• c: 8.3482 ± 0.0011 Å
• α: 90°
• β: 90.43 ± 0.003°
• γ: 90°
• Cell volume: 1949.5 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0534
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No