Information card for entry 4079741

Structure parameters

• Formula: C44 H55 Ir N4
• Calculated formula: C44 H55 Ir N4
• Title of publication: Sterically Encumbered Iridium Bis(N-heterocyclic carbene) Complexes: Air-Stable 14-Electron Cations and Facile Degenerate C‒H Activation
• Authors of publication: Phillips, Nicholas; Rowles, Johnny; Kelly, Michael J.; Riddlestone, Ian; Rees, Nicholas H.; Dervisi, Athanasia; Fallis, Ian A.; Aldridge, Simon
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8075
• a: 33.2496 ± 0.0003 Å
• b: 20.4868 ± 0.0002 Å
• c: 19.4945 ± 0.0002 Å
• α: 90°
• β: 121.472 ± 0.0005°
• γ: 90°
• Cell volume: 11325.7 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections: 0.0984
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9509
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No