Information card for entry 7118507

Structure parameters

• Formula: C34 H40 Cl2 F3 Ir2 N5 O3 S
• Calculated formula: C34 H40 Cl2 F3 Ir2 N5 O3 S
• SMILES: [Ir]12345(Cl)(c6n7[n]([Ir]89%10%11(Cl)([n]%12c7cccc%12)[c]7([c]8([c]9([c]%10([c]%117C)C)C)C)C)nc6c6[n+](cccc16)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.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: 14.4786 ± 0.0002 Å
• b: 11.9118 ± 0.0001 Å
• c: 21.7475 ± 0.0002 Å
• α: 90°
• β: 98.8187 ± 0.0008°
• γ: 90°
• Cell volume: 3706.37 ± 0.07 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: 0.0253
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.0477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No