Information card for entry 4108765

Structure parameters

• Formula: C27 H35 F3 Ir O4 P S2
• Calculated formula: C27 H35 F3 Ir O4 P S2
• SMILES: [Ir]12345(SC6=C([P]1(C(C)C)C(C)C)c1ccccc1C6)(C#[O])[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: New Cationic and Zwitterionic Cp*M(κ2-P,S) Complexes (M = Rh, Ir): Divergent Reactivity Pathways Arising from Alternative Modes of Ancillary Ligand Participation in Substrate Activation
• Authors of publication: Kevin D. Hesp; Robert McDonald; Michael J. Ferguson; Mark Stradiotto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 16394 - 16406
• a: 9.1759 ± 0.0008 Å
• b: 10.9655 ± 0.0008 Å
• c: 15.4658 ± 0.0009 Å
• α: 80.643 ± 0.002°
• β: 75.359 ± 0.002°
• γ: 80.987 ± 0.002°
• Cell volume: 1474.66 ± 0.19 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0408
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No