Information card for entry 7040573

Structure parameters

• Formula: C67 H60 Cu F8 N2 O2 P3
• Calculated formula: C67 H60 Cu F8 N2 O2 P3
• SMILES: Cc1cc(c2ccc(cc2)F)cc2c3cc(c4ccc(cc4)F)cc(C)[n]3[Cu]3([P](c4cccc5C(c6cccc(c6Oc45)[P]3(c3ccccc3)c3ccccc3)(C)C)(c3ccccc3)c3ccccc3)[n]12.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: 14.3066 ± 0.0014 Å
• b: 16.4396 ± 0.0016 Å
• c: 25.643 ± 0.003 Å
• α: 90°
• β: 101.19 ± 0.003°
• γ: 90°
• Cell volume: 5916.4 ± 1.1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections: 0.1149
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.7666
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No