Information card for entry 4085981

Structure parameters

• Formula: C44 H49 Cl Ir2 N2 O2 P2 S
• Calculated formula: C44 H49 Cl Ir2 N2 O2 P2 S
• SMILES: [Ir]12345(Cl)([P@]6(=[N]([Ir]789%10%11(c%12c6cccc%12)[c]6([c]7([c]8([c]9([c]%106C)C)C)C)C)[S@@](=O)(O1)=N[P]%11(c1ccccc1)c1ccccc1)c1ccccc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: Formation and Site-Selective Reactivity of a Nonsymmetric Dinuclear Iridium BisMETAMORPhos Complex
• Authors of publication: Oldenhof, Sander; Terrade, Frederic G.; Lutz, Martin; van der Vlugt, Jarl Ivar; Reek, Joost N. H.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 13
• Pages of publication: 3209
• a: 14.517 ± 0.002 Å
• b: 16.851 ± 0.003 Å
• c: 19.123 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4678 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.02
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections included in the refinement: 0.0421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No