Information card for entry 4123411

Structure parameters

• Formula: C36 H44 Cl Ir O P2 S2
• Calculated formula: C36 H44 Cl Ir O P2 S2
• SMILES: [C]123c4c(c5ccccc5s4)[P](C(C)C)(C(C)C)[Ir]2(Cl)([O]=3)[P](c2c1sc1c2cccc1)(C(C)C)C(C)C.c1(ccccc1)C
• Title of publication: Ligand Cooperation in the Formal Hydrogenation of N2O Using a PCsp2P Iridium Pincer Complex.
• Authors of publication: Doyle, Lauren E.; Piers, Warren E.; Borau-Garcia, Javier
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 6
• Pages of publication: 2187 - 2190
• a: 14.6472 ± 0.0003 Å
• b: 11.2093 ± 0.0003 Å
• c: 22.8299 ± 0.0006 Å
• α: 90°
• β: 110.334 ± 0.001°
• γ: 90°
• Cell volume: 3514.74 ± 0.15 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No