Information card for entry 4103113

Structure parameters

• Formula: C47 H47 F6 Ir N P3 S3
• Calculated formula: C47 H47 F6 Ir N P3 S3
• SMILES: [Ir]12([S]=C(N(CC)CC)S1)(=C(SC)C=CC=C2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[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: 11.4866 ± 0.0008 Å
• b: 14.6889 ± 0.001 Å
• c: 27.657 ± 0.002 Å
• α: 96.337 ± 0.006°
• β: 90.484 ± 0.006°
• γ: 102.217 ± 0.005°
• Cell volume: 4530.5 ± 0.6 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2261
• Residual factor for significantly intense reflections: 0.0907
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.2505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No