Information card for entry 4084782

Structure parameters

• Formula: C21 H24 F3 Ir N2 O6 S
• Calculated formula: C21 H24 F3 Ir N2 O6 S
• Title of publication: Positional Effects of Hydroxy Groups on Catalytic Activity of Proton-Responsive Half-Sandwich Cp*Iridium(III) Complexes
• Authors of publication: Suna, Yuki; Ertem, Mehmed Z.; Wang, Wan-Hui; Kambayashi, Hide; Manaka, Yuichi; Muckerman, James T.; Fujita, Etsuko; Himeda, Yuichiro
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 22
• Pages of publication: 6519
• a: 7.9424 ± 0.0003 Å
• b: 18.4667 ± 0.0007 Å
• c: 16.4824 ± 0.0006 Å
• α: 90°
• β: 103.01°
• γ: 90°
• Cell volume: 2355.42 ± 0.15 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• 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: 0.0194
• Residual factor for significantly intense reflections: 0.0164
• Weighted residual factors for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.0416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No