Information card for entry 1540438

Structure parameters

• Formula: C36 H44 Cl3 Ir P2 S2
• Calculated formula: C36 H44 Cl3 Ir P2 S2
• SMILES: [Ir]12(Cl)(Cl)(Cl)[P](c3c(sc4c3cccc4)C=2c2sc3c(c2[P]1(C(C)C)C(C)C)cccc3)(C(C)C)C(C)C.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: 12.4862 ± 0.0003 Å
• b: 13.6671 ± 0.0005 Å
• c: 23.602 ± 0.0006 Å
• α: 90°
• β: 118.383 ± 0.002°
• γ: 90°
• Cell volume: 3543.52 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No