Information card for entry 7114784

Structure parameters

• Formula: C36 H36 F12 Ir N3
• Calculated formula: C36 H18 F12 Ir N3
• SMILES: [Ir]123(c4cccc(F)c4c4ccc(c[n]14)C(F)(F)F)(c1cccc(F)c1c1ccc(c[n]21)C(F)(F)F)c1cccc(F)c1c1ccc(c[n]31)C(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: 19.1076 ± 0.001 Å
• b: 19.1076 ± 0.001 Å
• c: 35.876 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13098.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.2138
• Weighted residual factors for all reflections included in the refinement: 0.2232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No