Information card for entry 4335932

Structure parameters

• Formula: C43 H43 Cl4 F6 Ir N5 P
• Calculated formula: C43 H43 Cl4 F6 Ir N5 P
• SMILES: [Ir]123([n]4ccccc4c4ccccc14)([n]1c(c4c2cccc4)cccc1)[n]1c(N2C=3N(c3ccccc23)CCCCCC)cc(cc1)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl
• Title of publication: Charged Bis-Cyclometalated Iridium(III) Complexes with Carbene-Based Ancillary Ligands
• Authors of publication: Filippo Monti; Florian Kessler; Manuel Delgado; Julien Frey; Federico Bazzanini; Gianluca Accorsi; Nicola Armaroli; Henk J. Bolink; Enrique Ortí; Rosario Scopelliti; Md. Khaja Nazeeruddin; Etienne Baranoff
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10292 - 10305
• a: 13.4412 ± 0.0015 Å
• b: 23.796 ± 0.006 Å
• c: 15.169 ± 0.0018 Å
• α: 90°
• β: 115.524 ± 0.008°
• γ: 90°
• Cell volume: 4378.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0511
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0857
• 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