Information card for entry 4086421

Structure parameters

• Formula: C58 H72 B2 Cl8 F8 Ir2 N4 P4
• Calculated formula: C58 H72 B2 Cl8 F8 Ir2 N4 P4
• 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: 11.1147 ± 0.0006 Å
• b: 12.9222 ± 0.0007 Å
• c: 14.0055 ± 0.0007 Å
• α: 102.598 ± 0.001°
• β: 105.229 ± 0.001°
• γ: 105.141 ± 0.001°
• Cell volume: 1782.56 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No