Information card for entry 7054830

Structure parameters

• Formula: C36 H24 F3 Ir N6
• Calculated formula: C36 H24 F3 Ir N6
• SMILES: c1cccc2c3n([Ir]45([n]12)([n]1ccccc1c1ccccc41)c1ccccc1c1cccc[n]51)nc(c1ccc(cc1)C(F)(F)F)n3
• Title of publication: Synthesis and photoelectric performances of blue-green emitting iridium phenylpyridine complexes using N,N′-heteroaromatic ancillary ligands
• Authors of publication: Huixia, Xu; Peng, Sun; Dan, Zhao; Tingting, Yang; Yuying, Hao; Hua, Wang; Heping, Shi; Bingshe, Xu
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 7
• Pages of publication: 5293
• a: 9.979 ± 0.005 Å
• b: 12.906 ± 0.007 Å
• c: 13.397 ± 0.007 Å
• α: 94.04 ± 0.005°
• β: 94.595 ± 0.005°
• γ: 105.072 ± 0.005°
• Cell volume: 1653.2 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No