Information card for entry 4068926

Structure parameters

• Formula: C65 H59 Ir O P4 S2
• Calculated formula: C65 H59 Ir O P4 S2
• SMILES: [IrH]12([S]=P(C1P(=S)(c1ccccc1)c1ccccc21)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
• Title of publication: A Strained Sσim Cσim S Ir Pincer Complex: Intramolecular C−H Activation of an Aromatic Ring
• Authors of publication: Blug, Matthias; Heuclin, Hadrien; Cantat, Thibault; Le Goff, Xavier-Frederic; Mézailles, Nicolas; Le Floch, Pascal
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 1969
• a: 11.848 ± 0.001 Å
• b: 13.236 ± 0.001 Å
• c: 18.046 ± 0.001 Å
• α: 85.575 ± 0.001°
• β: 85.233 ± 0.001°
• γ: 78.766 ± 0.001°
• Cell volume: 2760.8 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No