Information card for entry 7114317

Structure parameters

• Formula: C42 H30 F5 Ir O3 P2 S
• Calculated formula: C43 F5 Ir O3 P2 S
• SMILES: [Ir]1(C#[O])([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Sc2c(F)c(F)c(F)c(F)c2F)OO1
• Title of publication: Reaction of singlet oxygen with Ir(i) and Rh(i) thiolato complexes: oxidative addition vs. S-oxidationElectronic supplementary information (ESI) available: experimental crystallographic details. See http://www.rsc.org/suppdata/cc/b1/b110396m/
• Authors of publication: Ho, David G.; Ismail, Rehana; Franco, Nestor; Gao, Ruomei; Leverich, Edward P.; Tsyba, Irina; Ho, Nam Nhat; Bau, Robert; Selke, Matthias
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 6
• Pages of publication: 570
• a: 9.878 ± 0.008 Å
• b: 11.854 ± 0.006 Å
• c: 18.538 ± 0.009 Å
• α: 99.98 ± 0.04°
• β: 101.32 ± 0.05°
• γ: 111.39 ± 0.05°
• Cell volume: 1909 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections: 0.1351
• Weighted residual factors for significantly intense reflections: 0.119
• Goodness-of-fit parameter for all reflections: 0.939
• Goodness-of-fit parameter for significantly intense reflections: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No