Information card for entry 4103112

Structure parameters

• Formula: C49 H51 F6 Ir N O P3 S3
• Calculated formula: C49 H51 F6 Ir N O P3 S3
• SMILES: [Ir]12(C(=CC(=CC=1)OCC)SC)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[S]=C(N(CC)CC)S2.[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: 10.3592 ± 0.0002 Å
• b: 10.4724 ± 0.0002 Å
• c: 11.3705 ± 0.0001 Å
• α: 102.787 ± 0.001°
• β: 93.846 ± 0.001°
• γ: 90.24°
• Cell volume: 1200.01 ± 0.03 ų
• Cell temperature: 84 ± 2 K
• Ambient diffraction temperature: 84 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No