Information card for entry 4084786

Structure parameters

• Formula: C20 H31 Ir N2 O10 S
• Calculated formula: C20 H31 Ir N2 O10 S
• SMILES: c1c(ccc2c3ccc(c[n]3[Ir]3456([c]7([c]6([c]3([c]4([c]57C)C)C)C)C)([n]12)[OH2])O)O.[O-]S(=O)(=O)[O-].O.O.O
• 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: 10.2412 ± 0.0005 Å
• b: 11.272 ± 0.0005 Å
• c: 11.5396 ± 0.0005 Å
• α: 62.404 ± 0.001°
• β: 81.467 ± 0.001°
• γ: 81.479 ± 0.001°
• Cell volume: 1162.7 ± 0.09 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0173
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections included in the refinement: 0.0419
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No