Information card for entry 4106037

Structure parameters

• Formula: C37 H45 F6 Ir N5 O P
• Calculated formula: C37 H45 F6 Ir N5 O P
• SMILES: C1(=[IrH2]([n]2ccccc2)([n]2ccccc2)[n]2ccccc2)N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[P](F)(F)(F)(F)(F)[F-].CO
• Title of publication: Iridium N-Heterocyclic Carbene Complexes as Efficient Catalysts for Magnetization Transfer frompara-Hydrogen
• Authors of publication: Michael J. Cowley; Ralph W. Adams; Kevin D. Atkinson; Martin C. R. Cockett; Simon B. Duckett; Gary G. R. Green; Joost A. B. Lohman; Rainer Kerssebaum; David Kilgour; Ryan E. Mewis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 6134 - 6137
• a: 14.6676 ± 0.0008 Å
• b: 18.9334 ± 0.0011 Å
• c: 27.3174 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7586.2 ± 0.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No