Information card for entry 4132203

Structure parameters

• Formula: C35 H30 F4 Ir N5 O2
• Calculated formula: C35 H30 F4 Ir N5 O2
• SMILES: [Ir]123([n]4c(c5c1cc(F)cc5F)cccc4)([n]1c(c4c2cc(F)cc4F)cccc1)=C(Nc1c3cc(N(=O)=O)cc1)N(CCC)CCC
• 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: 16.7013 ± 0.0009 Å
• b: 11.2843 ± 0.0006 Å
• c: 18.1118 ± 0.001 Å
• α: 90°
• β: 113.543 ± 0.0007°
• γ: 90°
• Cell volume: 3129.3 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No