Information card for entry 4084781

Structure parameters

• Formula: C20 H30 Ir N2 O12.5 S2
• Calculated formula: C20 H30 Ir N2 O12.5 S2
• SMILES: c1ccc(c2c3c(ccc[n]3[Ir]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)([n]12)[OH2])O)O.[O-]S(=O)(=O)O.O=S(=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: 13.4731 ± 0.0007 Å
• b: 13.5878 ± 0.0007 Å
• c: 14.8653 ± 0.0008 Å
• α: 106.012 ± 0.001°
• β: 98.189 ± 0.001°
• γ: 100.218 ± 0.001°
• Cell volume: 2521.1 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0238
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No