Information card for entry 7016131

Structure parameters

• Formula: C49 H39 Ir N2 O2 S2
• Calculated formula: C49 H39 Ir N2 O2 S2
• SMILES: [Ir]123(OC(=CC(=[O]1)C)C)([n]1c4ccccc4sc1c1c2cc2c4ccccc4C(c2c1)(C)C)[n]1c2ccccc2sc1c1cc2C(c4ccccc4c2cc31)(C)C
• Title of publication: Fine tuning of emission color of iridium(iii) complexes from yellow to red via substituent effect on 2-phenylbenzothiazole ligands: synthesis, photophysical, electrochemical and DFT study.
• Authors of publication: Li, Ming; Zeng, Hui; Meng, Yanyan; Sun, Huiqin; Liu, Song; Lu, Zhiyun; Huang, Yan; Pu, Xuemei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 27
• Pages of publication: 7153 - 7164
• a: 12.02816 ± 0.00013 Å
• b: 13.34812 ± 0.00017 Å
• c: 17.7144 ± 0.0002 Å
• α: 95.5776 ± 0.0011°
• β: 96.7837 ± 0.001°
• γ: 102.795 ± 0.001°
• Cell volume: 2731.64 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No