Information card for entry 7015994

Structure parameters

• Formula: C35 H35 F4 Ir N6 O3
• Calculated formula: C35 H35 F4 Ir N6 O3
• SMILES: [Ir]123(OC(=O)c4[n]1ccc(N(C)C)c4)([n]1ccc(N(C)C)cc1c1c(F)cc(F)cc21)[n]1c(c2c3cc(F)cc2F)cc(N(C)C)cc1.OC
• Title of publication: Room-temperature combinatorial screening of cyclometallated iridium(iii) complexes for a step towards molecular control of colour purity.
• Authors of publication: Baranoff, Etienne; Jung, Il; Scopelliti, Rosario; Solari, Euro; Grätzel, Michael; Nazeeruddin, Md Khaja
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 26
• Pages of publication: 6860 - 6867
• a: 9.4762 ± 0.0008 Å
• b: 13.8917 ± 0.0009 Å
• c: 15.4205 ± 0.0014 Å
• α: 108.231 ± 0.007°
• β: 93.78 ± 0.007°
• γ: 107.916 ± 0.007°
• Cell volume: 1804.8 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1127
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No