Information card for entry 7117875

Structure parameters

• Formula: C32 H39 Cl2 Ir N O2 P S
• Calculated formula: C32 H39 Cl2 Ir N O2 P S
• SMILES: [Ir]1234(Cl)(Cl)([P](NS(=O)(=O)c5ccc(cc5)CCCC)(c5ccccc5)c5ccccc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Intermolecular C-H activation with an Ir-METAMORPhos piano-stool complex - multiple reaction steps at a reactive ligand.
• Authors of publication: Oldenhof, S.; Lutz, M.; van der Vlugt, J. I.; Reek, J. N. H.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 82
• Pages of publication: 15200 - 15203
• a: 10.16597 ± 0.00016 Å
• b: 10.5116 ± 0.0003 Å
• c: 15.531 ± 0.0003 Å
• α: 76.518 ± 0.001°
• β: 78.361 ± 0.001°
• γ: 80.796 ± 0.001°
• Cell volume: 1569.58 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.012
• Residual factor for significantly intense reflections: 0.0117
• Weighted residual factors for significantly intense reflections: 0.0297
• Weighted residual factors for all reflections included in the refinement: 0.0298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No