Information card for entry 4003385

Structure parameters

• Formula: C66 H86.96 N4 O4 S4
• Calculated formula: C66 H86.962 N4 O4 S4
• SMILES: s1c(c2ccc(C3=N(=O)C(C([N]3=O)(C)C)(C)C)cc2)c(cc1c1sc(c(c1)CCCCCC)c1sc(c2sc(c3ccc(C4=N(=O)C(C)(C([N]4=O)(C)C)C)cc3)c(c2)CCCCCC)cc1CCCCCC)CCCCCC
• Title of publication: Conjugated Oligomers with Stable Radical Substituents: Synthesis, Single Crystal Structures, Electronic Structure, and Excited State Dynamics
• Authors of publication: Huang, Yiming; Xu, Zihao; Jin, Shijian; Li, Chenyang; Warncke, Kurt; Evangelista, Francesco A.; Lian, Tianquan; Egap, Eilaf
• Journal of publication: Chemistry of Materials
• Year of publication: 2018
• Journal volume: 30
• Journal issue: 21
• Pages of publication: 7840
• a: 81.554 ± 0.003 Å
• b: 81.554 ± 0.003 Å
• c: 7.1811 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 41363 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1855
• Residual factor for significantly intense reflections: 0.1385
• Weighted residual factors for significantly intense reflections: 0.3827
• Weighted residual factors for all reflections included in the refinement: 0.4171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.524
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No