Information card for entry 4103114

Structure parameters

• Formula: C47 H44 Ir N P2 S3
• Calculated formula: C47 H44 Ir N P2 S3
• SMILES: C1(=CCC=C[Ir]21([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[S]=C(N(CC)CC)S2)SC
• 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: 17.8209 ± 0.001 Å
• b: 10.1255 ± 0.0006 Å
• c: 23.1175 ± 0.0012 Å
• α: 90°
• β: 96.557 ± 0.004°
• γ: 90°
• Cell volume: 4144.2 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.2008
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No