Information card for entry 4108766

Structure parameters

• Formula: C51 H41 B F20 Ir P S
• Calculated formula: C51 H41 B F20 Ir P S
• SMILES: [IrH]12345([S](C6=C([P]1(C(C)C)C(C)C)c1ccccc1C6)CC)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• 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: 11.2171 ± 0.0009 Å
• b: 12.4867 ± 0.001 Å
• c: 18.0424 ± 0.0014 Å
• α: 90°
• β: 103.933 ± 0.001°
• γ: 90°
• Cell volume: 2452.7 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No