Information card for entry 7114782

Structure parameters

• Formula: C36 H18 F12 Ir N3
• Calculated formula: C36 H18 F12 Ir N3
• SMILES: c1[n]2c(c3ccc(cc3[Ir]342([n]2cc(ccc2c2ccc(cc32)F)C(F)(F)F)[n]2cc(ccc2c2ccc(cc42)F)C(F)(F)F)F)ccc1C(F)(F)F
• Title of publication: New, efficient electroluminescent materials based on organometallic Ir complexes
• Authors of publication: Grushin, Vladimir V.; Herron, Norman; LeCloux, Daniel D.; Marshall, William J.; Petrov, Viacheslav A.; Wang, Ying
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 16
• Pages of publication: 1494
• a: 23.6916 ± 0.001 Å
• b: 23.6916 ± 0.001 Å
• c: 23.6916 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13297.9 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 206
• Hermann-Mauguin space group symbol: I a -3
• Hall space group symbol: -I 2b 2c 3
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No