Information card for entry 1540436

Structure parameters

• Formula: C32.5 H40 Ir O2 P2 S2
• Calculated formula: C32.5 H40 Ir O2 P2 S2
• SMILES: [Ir]123([P](c4c(sc5c4cccc5)C3(O2)c2sc3c(c2[P]1(C(C)C)C(C)C)cccc3)(C(C)C)C(C)C)=O.Cc1ccccc1
• Title of publication: Mechanistic studies on the addition of hydrogen to iridaepoxide complexes with subsequent elimination of water
• Authors of publication: Doyle, Lauren E.; Piers, Warren E.; Borau-Garcia, Javier; Sgro, Michael J.; Spasyuk, Denis M.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 921
• a: 12.8155 ± 0.0007 Å
• b: 14.1374 ± 0.0008 Å
• c: 19.4358 ± 0.0011 Å
• α: 105.409 ± 0.002°
• β: 103.594 ± 0.002°
• γ: 93.729 ± 0.002°
• Cell volume: 3269 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No