Information card for entry 7117877

Structure parameters

• Common name: SO834E
• Formula: C40 H44 Cl Ir N O2 P S
• Calculated formula: C40 H44 Cl Ir N O2 P S
• SMILES: [Ir]12345([P](N(C\1=C\c1ccccc1)S(=O)(=O)c1ccc(cc1)CCCC)(c1ccccc1)c1ccccc1)(Cl)[c]1([c]2([c]3([c]4([c]51C)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: 22.7439 ± 0.0008 Å
• b: 18.8669 ± 0.0007 Å
• c: 17.573 ± 0.0006 Å
• α: 90°
• β: 106.106 ± 0.0015°
• γ: 90°
• Cell volume: 7244.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No