Information card for entry 7040571

Structure parameters

• Formula: C71 H70 Cu F6 I2 N2 O3 P3
• Calculated formula: C71 H70 Cu F6 I2 N2 O3 P3
• SMILES: c1(ccccc1)[P]1(c2ccccc2)c2cccc3c2Oc2c(C3(C)C)cccc2[P](c2ccccc2)(c2ccccc2)[Cu]21[n]1c(C)cc(cc1c1cc(cc(C)[n]21)c1ccc(cc1)I)c1ccc(cc1)I.CCOCC.CCOCC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Peripheral halo-functionalization in [Cu(N^N)(P^P)](+) emitters: influence on the performances of light-emitting electrochemical cells.
• Authors of publication: Brunner, Fabian; Martínez-Sarti, Laura; Keller, Sarah; Pertegás, Antonio; Prescimone, Alessandro; Constable, Edwin C.; Bolink, Henk J.; Housecroft, Catherine E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 38
• Pages of publication: 15180 - 15192
• a: 10.8361 ± 0.0006 Å
• b: 16.869 ± 0.001 Å
• c: 19.1696 ± 0.0011 Å
• α: 74.934 ± 0.002°
• β: 88.594 ± 0.002°
• γ: 79.074 ± 0.002°
• Cell volume: 3321.2 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0466
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8865
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No