Information card for entry 7017501

Structure parameters

• Formula: C42 H37 Cl4 F6 Ir N5 O4 P
• Calculated formula: C42 H37 Cl4 F6 Ir N5 O4 P
• SMILES: [Ir]123([n]4ccc(cc4c4ccccc14)C(=O)OC)([n]1c(c4c2cccc4)cc(cc1)C(=O)OC)[n]1c(N2C=3N(c3ccccc23)C)cc(cc1)C.[P](F)(F)(F)(F)(F)[F-].ClCCl.ClCCl
• Title of publication: Near-UV to red-emitting charged bis-cyclometallated iridium(III) complexes for light-emitting electrochemical cells.
• Authors of publication: Kessler, Florian; Costa, Rubén D; Di Censo, Davide; Scopelliti, Rosario; Ortí, Enrique; Bolink, Henk J.; Meier, Sebastian; Sarfert, Wiebke; Grätzel, Michael; Nazeeruddin, Md Khaja; Baranoff, Etienne
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 1
• Pages of publication: 180 - 191
• a: 12.1292 ± 0.0018 Å
• b: 22.928 ± 0.003 Å
• c: 17.637 ± 0.003 Å
• α: 90°
• β: 100.421 ± 0.013°
• γ: 90°
• Cell volume: 4823.9 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0936
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No