Information card for entry 1502779

Structure parameters

• Formula: C41 H39 Br Ir N3
• Calculated formula: C41 H39 Br Ir N3
• SMILES: [Ir]123([n]4ccccc4c4c1cc(Br)cc4)([n]1ccccc1c1ccc(cc21)C(C)(C)C)[n]1ccccc1c1c3cc(cc1)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: 11.081 ± 0.002 Å
• b: 25.643 ± 0.005 Å
• c: 12.99 ± 0.003 Å
• α: 90°
• β: 102.64 ± 0.03°
• γ: 90°
• Cell volume: 3601.7 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1253
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No