Information card for entry 4344980

Structure parameters

• Formula: C35 H26 F2 Ir N3
• Calculated formula: C35 H26 F2 Ir N3
• SMILES: [Ir]123([n]4c(c5c1cc(cc5)C)cccc4)([n]1c(c4c2cc(C)cc4)cccc1)[n]1c(c2c3cc(F)cc2F)cccc1
• 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: 34.105 ± 0.016 Å
• b: 9.227 ± 0.004 Å
• c: 17.928 ± 0.008 Å
• α: 90°
• β: 99.71 ± 0.009°
• γ: 90°
• Cell volume: 5561 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No