Information card for entry 7233734

Structure parameters

• Formula: C30 H23 Cl2 F4 Ir N4 O2
• Calculated formula: C30 H23 Cl2 F4 Ir N4 O2
• SMILES: [Ir]123(c4c(c(F)cc(F)c4)c4[n]1cccc4)([N]1=C(OCC1)C=C1N2CCO1)[n]1ccccc1c1c(F)cc(F)cc31.ClCCl
• Title of publication: Blue and highly emitting [Ir(IV)] complexes by an efficient photoreaction of yellow luminescent [Ir(III)] complexes
• Authors of publication: Enrico Marchi; Mirko Locritani; Massimo Baroncini; Giacomo Bergamini; Riccardo Sinisi; Magda Monari; Chiara Botta; Wojciech Mroz; Marco Bandini; Paola Ceroni; Vincenzo Balzani
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2014
• Journal volume: 2
• Pages of publication: 4461 - 4467
• a: 9.9118 ± 0.0004 Å
• b: 18.8734 ± 0.0009 Å
• c: 15.8937 ± 0.0007 Å
• α: 90°
• β: 102.641 ± 0.001°
• γ: 90°
• Cell volume: 2901.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No