Information card for entry 7035777

Structure parameters

• Formula: C36 H24 F10 Ir N6 O2 P
• Calculated formula: C36 H22 F10 Ir N6 O2 P
• SMILES: [Ir]123([n]4c5c(ncc4)c4c(c6c5[n]1ccc6)cccn4)([n]1c(cccc1)c1c2cc(cc1F)F)[n]1c(cccc1)c1c3cc(cc1F)F.[P](F)(F)(F)(F)(F)[F-].O.O
• Title of publication: A comparative study of Ir(iii) complexes with pyrazino[2,3-f][1,10]phenanthroline and pyrazino[2,3-f][4,7]phenanthroline ligands in light-emitting electrochemical cells (LECs).
• Authors of publication: González, Iván; Dreyse, Paulina; Cortés-Arriagada, Diego; Sundararajan, Mahesh; Morgado, Claudio; Brito, Iván; Roldán-Carmona, Cristina; Bolink, Henk J.; Loeb, Bárbara
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 33
• Pages of publication: 14771 - 14781
• a: 9.4779 ± 0.0007 Å
• b: 12.074 ± 0.001 Å
• c: 15.5883 ± 0.0011 Å
• α: 92.099 ± 0.006°
• β: 92.269 ± 0.006°
• γ: 97.083 ± 0.007°
• Cell volume: 1767.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No