Information card for entry 4075100

Structure parameters

• Formula: C16 H39 Cl Ir N P2
• Calculated formula: C16 H39 Cl Ir N P2
• SMILES: [IrH2]12(Cl)[P](CC[NH]2CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: A Family of Active Iridium Catalysts for Transfer Hydrogenation of Ketones
• Authors of publication: Clarke, Zaheer E.; Maragh, Paul T.; Dasgupta, Tara P.; Gusev, Dmitry G.; Lough, Alan J.; Abdur-Rashid, Kamaluddin
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 17
• Pages of publication: 4113
• a: 11.39 ± 0.0002 Å
• b: 13.595 ± 0.0002 Å
• c: 14.5 ± 0.0003 Å
• α: 90°
• β: 102.357 ± 0.0008°
• γ: 90°
• Cell volume: 2193.27 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No