Information card for entry 1518097

Structure parameters

• Formula: C60 H78 Cl2 Ir N2 O6.5 P2 S2
• Calculated formula: C60 H78 Cl2 Ir N2 O6.5 P2 S2
• SMILES: [IrH]123([P@@](N=S(O2)(=O)c2c(cc(cc2C(C)C)C(C)C)C(C)C)(c2cccc4c2Oc2c([P@]1(N=S(O3)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1ccccc1)cccc2C4(C)C)c1ccccc1)[OH2].ClCCl.O(CC)CC
• Title of publication: Dehydrogenation of formic acid by Ir‒bisMETAMORPhos complexes: experimental and computational insight into the role of a cooperative ligand
• Authors of publication: Oldenhof, Sander; Lutz, Martin; de Bruin, Bas; Ivar van der Vlugt, Jarl; Reek, Joost N. H.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1027
• a: 11.6106 ± 0.0003 Å
• b: 17.2668 ± 0.0006 Å
• c: 18.6161 ± 0.0004 Å
• α: 113.198 ± 0.002°
• β: 95.475 ± 0.002°
• γ: 105.211 ± 0.001°
• Cell volume: 3226 ± 0.17 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: 0.0293
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No