Information card for entry 4001663

Structure parameters

• Formula: C34 H25 F4 Ir N4 O6
• Calculated formula: C34 H25 F4 Ir N4 O6
• SMILES: [Ir]123(OC(=O)c4[n]1ccc(N(C)C)c4)([n]1ccccc1c1c(F)c(c(F)cc21)C(=O)OC)[n]1c(c2c3cc(F)c(c2F)C(=O)OC)cccc1
• Title of publication: Nanocomposites Containing Neutral Blue Emitting Cyclometalated Iridium(III) Emitters for Oxygen Sensing
• Authors of publication: Marín-Suárez, Marta; Curchod, Basile F. E.; Tavernelli, Ivano; Rothlisberger, Ursula; Scopelliti, Rosario; Jung, Il; Di Censo, Davide; Grätzel, Michael; Fernández-Sánchez, Jorge Fernando; Fernández-Gutiérrez, Alberto; Nazeeruddin, Md. Khaja; Baranoff, Etienne
• Journal of publication: Chemistry of Materials
• Year of publication: 2012
• Journal volume: 24
• Journal issue: 12
• Pages of publication: 2330
• a: 22.152 ± 0.004 Å
• b: 9.7488 ± 0.0014 Å
• c: 17.9625 ± 0.0018 Å
• α: 90°
• β: 97.127 ± 0.011°
• γ: 90°
• Cell volume: 3849.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0596
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No