Information card for entry 4516629

Structure parameters

• Formula: C82 H76 Cl6 Ir2 N4
• Calculated formula: C82 H76 Cl6 Ir2 N4
• SMILES: [Ir]123([Cl][Ir]45([Cl]1)([n]1c(cc(cc1)c1c(cc(cc1C)C)C)c1c4cccc1)[n]1c(cc(cc1)c1c(cc(cc1C)C)C)c1c5cccc1)([n]1c(cc(cc1)c1c(cc(cc1C)C)C)c1c2cccc1)[n]1c(cc(cc1)c1c(cc(cc1C)C)C)c1c3cccc1.ClCCl.ClCCl
• 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: 14.58 ± 0.002 Å
• b: 18.408 ± 0.003 Å
• c: 15.474 ± 0.0019 Å
• α: 90°
• β: 107.193 ± 0.003°
• γ: 90°
• Cell volume: 3967.5 ± 1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No