Information card for entry 7700891

Structure parameters

• Formula: C53 H38 Cl6 Cu2 I2 N P3
• Calculated formula: C53 H38 Cl6 Cu2 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: 10.6107 ± 0.0001 Å
• b: 13.4082 ± 0.0001 Å
• c: 18.7629 ± 0.0002 Å
• α: 90°
• β: 93.534 ± 0.001°
• γ: 90°
• Cell volume: 2664.33 ± 0.04 ų
• Cell temperature: 180.15 K
• Ambient diffraction temperature: 180.15 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.2003
• Weighted residual factors for all reflections included in the refinement: 0.2042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34143 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No