Information card for entry 4068924

Structure parameters

• Formula: C33 H35 Ir P2 S2
• Calculated formula: C33 H35 Ir P2 S2
• SMILES: [IrH]1234([S]=P(C4P(=[S]1)(c1ccccc1)c1ccccc1)(c1c3cccc1)c1ccccc1)[CH]1=[CH]2CCCCCC1
• 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: 9.521 ± 0.001 Å
• b: 11.397 ± 0.001 Å
• c: 14.268 ± 0.001 Å
• α: 93.746 ± 0.001°
• β: 96.998 ± 0.001°
• γ: 104.701 ± 0.001°
• Cell volume: 1478.9 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No