Information card for entry 4079089

Structure parameters

• Common name: Stambuli 1841
• Formula: C24 H40 F3 Ir O4 P S
• Calculated formula: C24 H40 F3 Ir O4 P S
• SMILES: [Ir]123456([P](C(C)C)(C(C)C)C(=O)C[CH]5=[CH]6CCC)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Site-Selective Alkyl Dehydrogenation of a Coordinated Acylphosphine Ligand
• Authors of publication: Whittemore, Sean M.; Yoder, Ryan J.; Stambuli, James P.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6124
• a: 8.9344 ± 0.0001 Å
• b: 16.237 ± 0.0002 Å
• c: 19.636 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2848.55 ± 0.06 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No