Information card for entry 4101250

Structure parameters

• Formula: C52 H45 Br2 Ir N2 O2 S2
• Calculated formula: C52 H45 Br2 Ir N2 O2 S2
• SMILES: [Ir]123([O]=C(C)C=C(O1)CC1(CCCCCCCC)c4cc(Br)ccc4c4ccc(Br)cc14)([n]1c(c4sc5c(c24)cccc5)cccc1)[n]1c(c2sc4c(c32)cccc4)cccc1
• Title of publication: Triplet energy back transfer in conjugated polymers with pendant phosphorescent iridium complexes.
• Authors of publication: Evans, Nicholas R; Sudha Devi, Lekshmi; Mak, Chris S K; Watkins, Scott E; Pascu, Sofia I; Köhler, Anna; Friend, Richard H; Williams, Charlotte K; Holmes, Andrew B
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 20
• Pages of publication: 6647 - 6656
• a: 46.929 ± 0.004 Å
• b: 11.5729 ± 0.0009 Å
• c: 17.8941 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9718.4 ± 1.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.0455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0006
• Diffraction radiation wavelength: 0.6904 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No