Information card for entry 7028706

Structure parameters

• Formula: C37 H33 F6 Ir N7 P
• Calculated formula: C37 H33 F6 Ir N7 P
• SMILES: [Ir]123([n]4ccccc4c4[n]1c(ccc4)c1ncccc1)(c1c(cccc1)n1[n]2c(cc1C)C)c1c(cccc1)n1[n]3c(cc1C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 12.7713 ± 0.0007 Å
• b: 21.4055 ± 0.0016 Å
• c: 12.8079 ± 0.0008 Å
• α: 90°
• β: 94.874 ± 0.005°
• γ: 90°
• Cell volume: 3488.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No