Information card for entry 4083413

Structure parameters

• Formula: C34 H26 F2 Ir N5
• Calculated formula: C34 H26 F2 Ir N5
• SMILES: [Ir]123([n]4c(c5c2cccc5)cccc4)([n]2c(c4c3cccc4)cccc2)=C2N(C=CN2C)c2c1cc(F)cc2F.N#CC
• Title of publication: Iridium Complexes of N-Heterocyclic Carbene Ligands: Investigation into the Energetic Requirements for Efficient Electrogenerated Chemiluminescence
• Authors of publication: Stringer, Bradley D.; Quan, Linh M.; Barnard, Peter J.; Wilson, David J. D.; Hogan, Conor F.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 18
• Pages of publication: 4860
• a: 11.6022 ± 0.0002 Å
• b: 17.9761 ± 0.0005 Å
• c: 13.7711 ± 0.0003 Å
• α: 90°
• β: 91.681 ± 0.002°
• γ: 90°
• Cell volume: 2870.9 ± 0.11 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No