Information card for entry 7117876

Structure parameters

• Formula: C32 H38 Cl Ir N O2 P S
• Calculated formula: C32 H38 Cl Ir N O2 P S
• SMILES: [Ir]12345(Cl)([P](N=S(O1)(=O)c1ccc(cc1)CCCC)(c1ccccc1)c1ccccc1)[c]1([c]5([c]4([c]3([c]21C)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: 14.3385 ± 0.0017 Å
• b: 14.6511 ± 0.0017 Å
• c: 15.2223 ± 0.0018 Å
• α: 90°
• β: 107.913 ± 0.0017°
• γ: 90°
• Cell volume: 3042.8 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0126
• Residual factor for significantly intense reflections: 0.0118
• Weighted residual factors for significantly intense reflections: 0.0293
• Weighted residual factors for all reflections included in the refinement: 0.0296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No