Information card for entry 4086422

Structure parameters

• Formula: C83 H89 B2 Cl4 F8 Ir2 N2 O P6
• Calculated formula: C79 H80 B2 Cl4 F8 Ir2 N2 P6
• 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: 12.8718 ± 0.0006 Å
• b: 13.209 ± 0.0006 Å
• c: 25.6502 ± 0.0011 Å
• α: 88.716 ± 0.001°
• β: 85.054 ± 0.001°
• γ: 68.516 ± 0.001°
• Cell volume: 4042.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No