Information card for entry 4079746

Structure parameters

• Formula: C78 H74 B F24 Ir N4
• Calculated formula: C78 H74 B F24 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: 13.031 ± 0.0002 Å
• b: 14.956 ± 0.0002 Å
• c: 19.9381 ± 0.0003 Å
• α: 99.3037 ± 0.0005°
• β: 104.818 ± 0.0006°
• γ: 91.3768 ± 0.0005°
• Cell volume: 3698.41 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections: 0.1143
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9598
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No