Information card for entry 7028707

Structure parameters

• Formula: C89 H72 Cl2 F12 Ir2 N12 O P2
• Calculated formula: C89 H72 Cl2 F12 Ir2 N12 O P2
• SMILES: [Ir]123([n]4ccccc4c4[n]1c(cc(c4)c1ccncc1)c1ncccc1)([n]1c(c4c2cccc4)cccc1)[n]1c(c2c3cccc2)cccc1.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.CCOCC
• Title of publication: Red emitting [Ir(C^N)2(N^N)](+) complexes employing bidentate 2,2':6',2''-terpyridine ligands for light-emitting electrochemical cells.
• Authors of publication: Constable, Edwin C.; Housecroft, Catherine E.; Schneider, Gabriel E.; Zampese, Jennifer A.; Bolink, Henk J.; Pertegás, Antonio; Roldan-Carmona, Cristina
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 12
• Pages of publication: 4653 - 4667
• a: 10.641 ± 0.002 Å
• b: 18.025 ± 0.004 Å
• c: 21.629 ± 0.004 Å
• α: 88.86 ± 0.03°
• β: 82.15 ± 0.03°
• γ: 81.97 ± 0.03°
• Cell volume: 4069.4 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1535
• Residual factor for significantly intense reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.1963
• Weighted residual factors for all reflections included in the refinement: 0.2328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No