Information card for entry 4083412

Structure parameters

• Formula: C34 H29 Ir N4
• Calculated formula: C34 H29 Ir N4
• SMILES: [Ir]123([n]4c(c5c2cccc5)cccc4)([n]2c(c4c3cccc4)cccc2)=C2N(C=CN2C)c2c1cc(cc2C)C
• 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: 17.1262 ± 0.0005 Å
• b: 17.6768 ± 0.0005 Å
• c: 18.0392 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5461.1 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No