Information card for entry 4108764

Structure parameters

• Formula: C37 H46 Ir P S Si
• Calculated formula: C37 H46 Ir P S Si
• SMILES: [IrH]12345(SC6=C([P]1(C(C)C)C(C)C)c1ccccc1C6[SiH](c1ccccc1)c1ccccc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• 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: 16.276 ± 0.0012 Å
• b: 9.3991 ± 0.0007 Å
• c: 22.3078 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3412.6 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No