Information card for entry 7016130

Structure parameters

• Formula: C71 H75 Ir N2 O2 S2
• Calculated formula: C71 H75 Ir N2 O2 S2
• SMILES: [Ir]123([O]=C(C)C=C(O1)C)([n]1c4ccccc4sc1c1ccc(cc21)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)[n]1c2ccccc2sc1c1ccc(cc31)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.c1ccccc1.c1ccccc1
• 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: 11.046 ± 0.002 Å
• b: 15.2 ± 0.003 Å
• c: 18.65 ± 0.004 Å
• α: 88.9 ± 0.03°
• β: 81.91 ± 0.03°
• γ: 87.03 ± 0.03°
• Cell volume: 3095.8 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0295
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No