Information card for entry 4101251

Structure parameters

• Formula: C35 H33 Ir N2 O3 S2
• Calculated formula: C35 H33 Ir N2 O3 S2
• SMILES: [Ir]123([n]4c(c5sc6c(c25)cccc6)cccc4)([n]2c(c4sc5c(c34)cccc5)cccc2)OC(=CC(=[O]1)C)C.O(CC)CC
• 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: 12.6135 ± 0.0002 Å
• b: 14.2569 ± 0.0002 Å
• c: 18.018 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3240.17 ± 0.09 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for all reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0285
• Weighted residual factors for all reflections included in the refinement: 0.0285
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8464
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No