Information card for entry 4344982

Structure parameters

• Formula: C36 H28 Cl2 F2 Ir N3
• Calculated formula: C36 H28 Cl2 F2 Ir N3
• SMILES: [Ir]123([n]4c(c5c2cc(cc5)C)cccc4)([n]2c(c4c3cc(cc4)C)cccc2)[n]2c(c3c1cc(F)cc3F)cccc2.ClCCl
• 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: 19.6105 ± 0.0016 Å
• b: 8.6627 ± 0.0007 Å
• c: 17.9826 ± 0.0015 Å
• α: 90°
• β: 96.598 ± 0.001°
• γ: 90°
• Cell volume: 3034.6 ± 0.4 ų
• Cell temperature: 181 ± 2 K
• Ambient diffraction temperature: 181 ± 2 K
• Number of distinct elements: 6
• 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: 0.044
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No