Information card for entry 4344979

Structure parameters

• Formula: C38 H27 F2 Ir N4 O2 S
• Calculated formula: C38 H27 F2 Ir N4 O2 S
• SMILES: c1cccc2c3ccc(cc3[Ir]34(c5c(c6cccc[n]36)c(cc(c5)F)F)([n]12)[n]1cccc2c1c(ccc2)N4S(=O)(=O)c1ccccc1)C
• Title of publication: Efficient Synthesis of Tris-Heteroleptic Iridium(III) Complexes Based on the Zn(2+)-Promoted Degradation of Tris-Cyclometalated Iridium(III) Complexes and Their Photophysical Properties.
• Authors of publication: Tamura, Yuichi; Hisamatsu, Yosuke; Kumar, Sarvendra; Itoh, Taiki; Sato, Kyouhei; Kuroda, Reiko; Aoki, Shin
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 812 - 833
• a: 10.215 ± 0.005 Å
• b: 10.959 ± 0.005 Å
• c: 16.413 ± 0.005 Å
• α: 80.353 ± 0.005°
• β: 86.921 ± 0.005°
• γ: 71.791 ± 0.005°
• Cell volume: 1720.7 ± 1.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No