Information card for entry 7028711

Structure parameters

• Formula: C43 H38 Cl2 F6 Ir N8 P
• Calculated formula: C43 H38 Cl2 F6 Ir N8 P
• SMILES: [Ir]123([n]4ccccc4c4[n]1c(cc(c4)c1ccncc1)c1ncccc1)(c1ccccc1n1[n]2c(cc1C)C)c1ccccc1n1[n]3c(cc1C)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• 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: 10.817 ± 0.0007 Å
• b: 13.5418 ± 0.0008 Å
• c: 14.6844 ± 0.0009 Å
• α: 94.081 ± 0.002°
• β: 100.297 ± 0.002°
• γ: 103.316 ± 0.002°
• Cell volume: 2045.2 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No