Information card for entry 7023011

Structure parameters

• Formula: C50 H44 F6 Ir N4 O6 P
• Calculated formula: C50 H44 F6 Ir N4 O6 P
• SMILES: [Ir]123([n]4ccccc4c4[n]1c(cc(c4)c1cc(c(c(c1)OC)OC)OC)c1cc(c(c(c1)OC)OC)OC)([n]1ccccc1c1c2cccc1)[n]1ccccc1c1c3cccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Solution, structural and photophysical aspects of substituent effects in the N^N ligand in [Ir(C^N)2(N^N)]+ complexes.
• Authors of publication: Constable, Edwin C.; Housecroft, Catherine E.; Kopecky, Peter; Martin, Colin J.; Wright, Iain A.; Zampese, Jennifer A.; Bolink, Henk J.; Pertegas, Antonio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 22
• Pages of publication: 8086 - 8103
• a: 12.5203 ± 0.0008 Å
• b: 18.8096 ± 0.001 Å
• c: 18.9682 ± 0.0013 Å
• α: 90°
• β: 95.328 ± 0.005°
• γ: 90°
• Cell volume: 4447.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0395
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No