Information card for entry 4123412

Structure parameters

• Formula: C29 H38 Cl Ir O P2 S2
• Calculated formula: C29 H38 Cl Ir O P2 S2
• SMILES: [IrH2]123([P](C(C)C)(c4c(sc5ccccc45)[C]2(=[O]3)c2sc3c(c2[P]1(C(C)C)C(C)C)cccc3)C(C)C)Cl
• 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: 15.5412 ± 0.0005 Å
• b: 16.1059 ± 0.0005 Å
• c: 24.1122 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6035.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No