Information card for entry 4103115

Structure parameters

• Formula: C50 H53 Cl2 F6 Ir N P3 S3
• Calculated formula: C50 H53 Cl2 F6 Ir N P3 S3
• SMILES: C1(=CC(=CC=[Ir]21([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[S]=C(N(CC)CC)S2)C)SC.C(CCl)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Functionalization of Metallabenzenes through Nucleophilic Aromatic Substitution of Hydrogen
• Authors of publication: George R. Clark; Lauren A. Ferguson; Amy E. McIntosh; Tilo Söhnel; L. James Wright
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 13443 - 13452
• a: 11.86 ± 0.0003 Å
• b: 21.6582 ± 0.0005 Å
• c: 19.9376 ± 0.0005 Å
• α: 90°
• β: 101.649 ± 0.001°
• γ: 90°
• Cell volume: 5015.8 ± 0.2 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No