Information card for entry 1502780

Structure parameters

• Formula: C41 H39 Br Ir N3
• Calculated formula: C41 H39 Br Ir N3
• SMILES: [Ir]123([n]4cc(Br)ccc4c4c1cccc4)([n]1ccccc1c1c2cc(cc1)C(C)(C)C)[n]1ccccc1c1ccc(cc31)C(C)(C)C
• Title of publication: Oligo- and Polyfluorene-Tetheredfac-Ir(ppy)3: Substitution Effects
• Authors of publication: Yan, Qifan; Yue, Kan; Yu, Chao; Zhao, Dahui
• Journal of publication: Macromolecules
• Year of publication: 2010
• Journal volume: 43
• Journal issue: 20
• Pages of publication: 8479
• a: 11.597 ± 0.002 Å
• b: 19.586 ± 0.004 Å
• c: 15.383 ± 0.003 Å
• α: 90°
• β: 100.67 ± 0.03°
• γ: 90°
• Cell volume: 3433.7 ± 1.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No