Information card for entry 8000439

Structure parameters

• Formula: C80.5 H85 Cl7 F10 Ir2 N6 O2 S2
• Calculated formula: C80.5 H85 Cl7 F10 Ir2 N6 O2 S2
• Title of publication: Near Infrared Phosphorescent Dinuclear Ir(III) Complex Exhibiting Unusually Slow Intersystem Crossing and Dual Emissive Behavior.
• Authors of publication: Shafikov, Marsel Z.; Zaytsev, Andrey V.; Suleymanova, Alfiya F.; Brandl, Fabian; Kowalczyk, Aleksandra; Gapińska, Magdalena; Kowalski, Konrad; Kozhevnikov, Valery N.; Czerwieniec, Rafał
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2020
• Pages of publication: 5849 - 5855
• a: 11.0806 ± 0.0001 Å
• b: 15.6633 ± 0.0001 Å
• c: 23.814 ± 0.0002 Å
• α: 90°
• β: 96.483 ± 0.001°
• γ: 90°
• Cell volume: 4106.7 ± 0.06 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No