Information card for entry 4108844

Structure parameters

• Formula: C27 H32 F3 Ir N2 O6 S
• Calculated formula: C27 H32 F3 Ir N2 O6 S
• SMILES: [Ir]12345([n]6ccccc6c6[n]1cccc6)(/C(=C(\O)C)C(=O)OCC)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Isolation and Crystal Structures of Both Enol and Keto Tautomer Intermediates in a Hydration of an Alkyne-Carboxylic Acid Ester Catalyzed by Iridium Complexes in Water
• Authors of publication: Hironobu Kanemitsu; Keiji Uehara; Shunichi Fukuzumi; Seiji Ogo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 17141 - 17147
• a: 10.566 ± 0.003 Å
• b: 11.45 ± 0.003 Å
• c: 13.4 ± 0.003 Å
• α: 110.076 ± 0.004°
• β: 103.1 ± 0.002°
• γ: 98.843 ± 0.002°
• Cell volume: 1434.7 ± 0.6 ų
• Cell temperature: 123.2 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: 0.0302
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No