Information card for entry 4516625

Structure parameters

• Formula: C41 H42 Cl2 F6 Ir N4 P
• Calculated formula: C41 H42 Cl2 F6 Ir N4 P
• SMILES: [Ir]123([n]4c(cccc4)c4c2cccc4)([n]2c(cccc2)c2c3cccc2)[n]2c(cc(cc2)C(C)(C)C)c2[n]1ccc(c2)C(C)(C)C.ClCCl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Chiral Iridium(III) Complexes in Light-Emitting Electrochemical Cells: Exploring the Impact of Stereochemistry on the Photophysical Properties and Device Performances.
• Authors of publication: Martir, Diego Rota; Momblona, Cristina; Pertegás, Antonio; Cordes, David B.; Slawin, Alexandra M. Z.; Bolink, Henk J.; Zysman-Colman, Eli
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2016
• Journal volume: 8
• Journal issue: 49
• Pages of publication: 33907 - 33915
• a: 13.3394 ± 0.001 Å
• b: 13.8004 ± 0.0012 Å
• c: 21.779 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4009.3 ± 0.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No