Information card for entry 1502781

Structure parameters

• Formula: C41 H38 Br2 Ir N3
• Calculated formula: C41 H38 Br2 Ir N3
• SMILES: [Ir]123([n]4ccccc4c4ccc(cc14)C(C)(C)C)([n]1ccccc1c1ccc(cc21)C(C)(C)C)[n]1cc(Br)ccc1c1ccc(Br)cc31
• 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: 11.015 ± 0.002 Å
• b: 25.825 ± 0.005 Å
• c: 12.846 ± 0.003 Å
• α: 90°
• β: 102.17 ± 0.03°
• γ: 90°
• Cell volume: 3572.1 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1399
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No