Information card for entry 1540437

Structure parameters

• Formula: C36 H44 Br Ir O P2 S2
• Calculated formula: C36 H44 Br Ir O P2 S2
• SMILES: Br[Ir]123C(c4c(c5c(cccc5)s4)[P]2(C(C)C)C(C)C)(c2c(c4c(cccc4)s2)[P]3(C(C)C)C(C)C)O1.c1(ccccc1)C
• 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: 14.5417 ± 0.0003 Å
• b: 11.2071 ± 0.0002 Å
• c: 22.7055 ± 0.0005 Å
• α: 90°
• β: 106.959 ± 0.001°
• γ: 90°
• Cell volume: 3539.41 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0214
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No