Information card for entry 4514207

Structure parameters

• Formula: C21 H26 F6 Ir N3 O8 S2
• Calculated formula: C21 H26 F6 Ir N3 O8 S2
• SMILES: [Ir]12345([OH2])([n]6c(O)cccc6N6C=5N(C=C6)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Dehydrogenative Oxidation of Alcohols in Aqueous Media Catalyzed by a Water-Soluble Dicationic Iridium Complex Bearing a Functional N-Heterocyclic Carbene Ligand without Using Base
• Authors of publication: Fujita, Ken-ichi; Tamura, Ryuichi; Tanaka, Yuhi; Yoshida, Masato; Onoda, Mitsuki; Yamaguchi, Ryohei
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 7226
• a: 15.8414 ± 0.0002 Å
• b: 14.5592 ± 0.0002 Å
• c: 24.0253 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5541.15 ± 0.14 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No