Information card for entry 7118508

Structure parameters

• Formula: C25 H27 Cl F6 Ir N5 O6 S2
• Calculated formula: C25 H27 Cl F6 Ir N5 O6 S2
• SMILES: [Ir]12345(Cl)([n]6n(cc(n6)c6[n+](cccc6)C)c6cccc[n]16)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Enhanced product selectivity promoted by remote metal coordination in acceptor-free alcohol dehydrogenation catalysis.
• Authors of publication: Valencia, Marta; Müller-Bunz, Helge; Gossage, Robert A.; Albrecht, Martin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 16
• Pages of publication: 3344 - 3347
• a: 14.4611 ± 0.0007 Å
• b: 8.8412 ± 0.0005 Å
• c: 24.209 ± 0.001 Å
• α: 90°
• β: 94.954 ± 0.004°
• γ: 90°
• Cell volume: 3083.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0635
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No