Information card for entry 7043390

Structure parameters

• Formula: C38 H28 Cl2 F6 Ir N4 P
• Calculated formula: C38 H28 Cl2 F6 Ir N4 P
• SMILES: [Ir]123([n]4cccc5ccc6cccc1c6c45)([n]1cccc4ccc5cccc2c5c14)[n]1ccccc1c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-].C(Cl)CCl
• Title of publication: Microwave-assisted one-pot synthesis of new ionic cyclometalated iridium complexes of [Ir(bzq)2(N^N)]+A- type and their selected electroluminescent properties
• Authors of publication: Orwat, Bartosz; Witkowska, Ewelina; Kownacki, Ireneusz; Oh, Myong-joon; Hoffmann, Marcin; Kubicki, Maciej; Grzelak, Izabela; Marciniec, Bogdan; Głowacki, Ireneusz; Luszczynska, Beata; Wiosna-Sałyga, Gabriela; Ulanski, Jacek; Ledwon, Przemyslaw; Lapkowski, Mieczyslaw
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 12.7207 ± 0.0005 Å
• b: 14.4809 ± 0.0006 Å
• c: 18.6448 ± 0.0012 Å
• α: 90°
• β: 93.662 ± 0.005°
• γ: 90°
• Cell volume: 3427.5 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0472
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No