Information card for entry 4084784

Structure parameters

• Formula: C40 H58 Ir2 N4 O19 S2
• Calculated formula: C40 H56 Ir2 N4 O19 S2
• 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: 28.6467 ± 0.0011 Å
• b: 11.0302 ± 0.0004 Å
• c: 19.8652 ± 0.0007 Å
• α: 90°
• β: 133.518 ± 0.001°
• γ: 90°
• Cell volume: 4551.8 ± 0.3 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0177
• Residual factor for significantly intense reflections: 0.016
• Weighted residual factors for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections included in the refinement: 0.0412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No