Information card for entry 4132202

Structure parameters

• Formula: C33 H26 F4 Ir N5 O2
• Calculated formula: C33 H26 F4 Ir N5 O2
• SMILES: [Ir]123(c4cc(F)cc(F)c4c4[n]1cccc4)([n]1c(c4c3cc(F)cc4F)cccc1)=C(Nc1c2cc(N(=O)=O)cc1)N(CC)CC
• Title of publication: Highly Luminescent Cyclometalated Iridium Complexes Generated by Nucleophilic Addition to Coordinated Isocyanides.
• Authors of publication: Na, Hanah; Teets, Thomas S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 20
• Pages of publication: 6353 - 6360
• a: 11.392 ± 0.007 Å
• b: 21.133 ± 0.014 Å
• c: 13.834 ± 0.009 Å
• α: 90°
• β: 94.876 ± 0.008°
• γ: 90°
• Cell volume: 3318 ± 4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0306
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No