Information card for entry 4117559

Structure parameters

• Formula: C22 H29 F6 Ir N2 O11 S2
• Calculated formula: C22 H27 F6 Ir N2 O11 S2
• SMILES: [Ir]12345([OH2])([n]6c(O)cccc6c6[n]1c(O)ccc6)[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.O.O
• Title of publication: Dehydrogenative Oxidation of Alcohols in Aqueous Media Using Water-Soluble and Reusable Cp*Ir Catalysts Bearing a Functional Bipyridine Ligand
• Authors of publication: Ryoko Kawahara; Ken-ichi Fujita; Ryohei Yamaguchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 3643 - 3646
• a: 11.3728 ± 0.0003 Å
• b: 11.56 ± 0.0004 Å
• c: 14.2743 ± 0.0005 Å
• α: 106.214 ± 0.001°
• β: 95.5915 ± 0.0008°
• γ: 117.303 ± 0.0008°
• Cell volume: 1544.3 ± 0.09 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No