Information card for entry 4130099

Structure parameters

• Formula: C28 H50 Ir N O5 P2
• Calculated formula: C28 H50 Ir N O5 P2
• SMILES: [IrH]123([P](Cc4[n]2c(ccc4)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)OC(=O)OC3=O.O=C(C)C
• Title of publication: Reductive Cleavage of CO2 by Metal-Ligand-Cooperation Mediated by an Iridium Pincer Complex.
• Authors of publication: Feller, Moran; Gellrich, Urs; Anaby, Aviel; Diskin-Posner, Yael; Milstein, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 20
• Pages of publication: 6445 - 6454
• a: 12.2328 ± 0.0003 Å
• b: 15.8577 ± 0.0004 Å
• c: 16.0723 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3117.77 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No