Information card for entry 4132201

Structure parameters

• Formula: C33 H24 F7 Ir N4
• Calculated formula: C33 H24 F7 Ir N4
• SMILES: [Ir]123([n]4ccccc4c4c1cc(F)cc4F)([n]1ccccc1c1c2cc(F)cc1F)=C(Nc1c3cc(cc1)C(F)(F)F)NCCC
• 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: 10.6293 ± 0.0006 Å
• b: 19.9421 ± 0.0011 Å
• c: 13.7025 ± 0.0008 Å
• α: 90°
• β: 99.2721 ± 0.0007°
• γ: 90°
• Cell volume: 2866.6 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0208
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No