Information card for entry 7700898

Structure parameters

• Formula: C60 H50 Cl2 Cu2 F6 I2 N P3
• Calculated formula: C60 H50 Cl2 Cu2 F6 I2 N P3
• Title of publication: Highly soluble fluorine containing Cu(i) AlkylPyrPhos TADF complexes.
• Authors of publication: Busch, Jasmin M.; Zink, Daniel M.; Di Martino-Fumo, Patrick; Rehak, Florian R.; Boden, Pit; Steiger, Sophie; Fuhr, Olaf; Nieger, Martin; Klopper, Wim; Gerhards, Markus; Bräse, Stefan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 41
• Pages of publication: 15687 - 15698
• a: 19.1297 ± 0.0005 Å
• b: 12.6256 ± 0.0002 Å
• c: 25.3784 ± 0.0006 Å
• α: 90°
• β: 111.373 ± 0.002°
• γ: 90°
• Cell volume: 5708 ± 0.2 ų
• Cell temperature: 180.15 K
• Ambient diffraction temperature: 180.15 K
• Number of distinct elements: 8
• 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: 0.0572
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No