Information card for entry 7056037

Structure parameters

• Formula: C38 H19 F12 Ir N6 O S
• Calculated formula: C38 H19 F12 Ir N6 O S
• SMILES: c12c(C(F)(F)F)nc(C(F)(F)F)cc1c1cccc[n]1[Ir]132(c2c(C(F)(F)F)nc(cc2c2cccc[n]32)C(F)(F)F)Oc2c(c3[n]1nc(c1ccccc1)s3)cccc2
• Title of publication: Photoluminescence and electroluminescence of an iridium(iii) complex with 2′,6′-bis(trifluoromethyl)-2,4′-bipyridine and 2-(5-phenyl-1,3,4-thiadiazol-2-yl)phenol ligands
• Authors of publication: Jing, Yi-Ming; Zheng, You-Xuan
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 8
• Pages of publication: 3029
• a: 10.5833 ± 0.0004 Å
• b: 24.6297 ± 0.0008 Å
• c: 15.5661 ± 0.0005 Å
• α: 90°
• β: 102.349 ± 0.001°
• γ: 90°
• Cell volume: 3963.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No