Information card for entry 4335934

Structure parameters

• Formula: C33 H25 Cl2 F10 Ir N5 P
• Calculated formula: C33 H25 Cl2 F10 Ir N5 P
• SMILES: [Ir]123([n]4ccccc4c4c(F)cc(F)cc14)([n]1c(c4c2cc(F)cc4F)cccc1)[n]1c(N2C=3N(C=C2)C)cc(cc1)C.[P](F)(F)(F)(F)(F)[F-].ClCCl
• 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: 9.738 ± 0.002 Å
• b: 25.125 ± 0.003 Å
• c: 17.355 ± 0.002 Å
• α: 90°
• β: 102.377 ± 0.008°
• γ: 90°
• Cell volume: 4147.5 ± 1.1 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No