Information card for entry 4081471

Structure parameters

• Formula: C115 H104 B2 Cl6 F48 Ir2 N6 O2
• Calculated formula: C115 H100 B2 Cl6 F48 Ir2 N6 O2
• Title of publication: Characterization and Reactivity Studies of Dinuclear Iridium Hydride Complexes Prepared from Iridium Catalysts with N,P and C,N Ligands under Hydrogenation Conditions
• Authors of publication: Gruber, Stefan; Neuburger, Markus; Pfaltz, Andreas
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 16
• Pages of publication: 4702
• a: 13.0057 ± 0.0009 Å
• b: 16.3543 ± 0.0012 Å
• c: 17.8121 ± 0.0012 Å
• α: 70.889 ± 0.003°
• β: 85.622 ± 0.004°
• γ: 66.774 ± 0.004°
• Cell volume: 3283.6 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No