Information card for entry 4108762

Structure parameters

• Formula: C27 H37 Ir N P S
• Calculated formula: C27 H37 Ir N P S
• SMILES: [Ir]123456(SC7=Cc8ccccc8C7([P]1(C(C)C)C(C)C)C(=N2)C)[c]1([c]3([c]4([c]5([c]61C)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: 8.0173 ± 0.0005 Å
• b: 19.397 ± 0.0013 Å
• c: 16.3635 ± 0.0011 Å
• α: 90°
• β: 95.6603 ± 0.0009°
• γ: 90°
• Cell volume: 2532.3 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0227
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No