Information card for entry 4079744

Structure parameters

• Formula: C78.5 H73 B Cl F24 Ir N4
• Calculated formula: C78.5 H73 B Cl F24 Ir N4
• SMILES: [IrH]123(Cc4c(N5C=1N(c1c(C)cc(cc1C)C)CCCC5)c(cc(c4)C)C)=C1N(CCCCN1[cH]1c(cc(c[c]21C[H]3)C)C)c1c(C)cc(C)cc1C.C(c1cc(cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(cc(C(F)(F)F)c2)C(F)(F)F)c1)C(F)(F)F)(F)(F)F.Cl[CH2]
• 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: 12.623 ± 0.0002 Å
• b: 16.379 ± 0.0003 Å
• c: 19.2977 ± 0.0003 Å
• α: 100.917 ± 0.0008°
• β: 104.042 ± 0.0007°
• γ: 94.8383 ± 0.0009°
• Cell volume: 3764.84 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections: 0.1289
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9607
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No