Information card for entry 4086420

Structure parameters

• Formula: C56 H68 Cl10 Ir2 N4 P4
• Calculated formula: C56 H68 Cl10 Ir2 N4 P4
• SMILES: [IrH]12([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)c1ccccc1)([NH2][IrH]1([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)c1ccccc1)([NH2]2)[NH3])[NH3].[Cl-].[Cl-].C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Oxidative Addition of the N‒H Bond of Ammonia to Iridium Bis(phosphane) Complexes: A Combined Experimental and Theoretical Study
• Authors of publication: Betoré, M. Pilar; Casado, Miguel A.; García-Orduña, Pilar; Lahoz, Fernando J.; Polo, Víctor; Oro, Luis A.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 5
• Pages of publication: 720
• a: 12.5866 ± 0.0009 Å
• b: 13.4052 ± 0.0009 Å
• c: 21.9368 ± 0.0015 Å
• α: 86.548 ± 0.001°
• β: 89.062 ± 0.001°
• γ: 62.769 ± 0.001°
• Cell volume: 3284.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No