Information card for entry 1540421

Structure parameters

• Common name: N-dodecyl thiophene fused isoindigo
• Chemical name: (E)-4,4'-dichloro-5,5'-didodecyl-[7,7'-bithieno[2,3-f]indolylidene]-6,6'(5H,5'H)-dione
• Formula: C44 H56 Cl2 N2 O2 S2
• Calculated formula: C44 H56 Cl2 N2 O2 S2
• SMILES: Clc1c2c(scc2)cc2c1N(C(=O)C\2=C\1c2c(N(C1=O)CCCCCCCCCCCC)c(Cl)c1c(scc1)c2)CCCCCCCCCCCC
• Title of publication: Thiophene-fused isoindigo based conjugated polymers for ambipolar organic field-effect transistors
• Authors of publication: Zhao, Na; Ai, Na; Cai, Mian; Wang, Xiao; Pei, Jian; Wan, Xiaobo
• Journal of publication: Polym. Chem.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 235
• a: 9.6299 ± 0.001 Å
• b: 4.8972 ± 0.0005 Å
• c: 42.482 ± 0.005 Å
• α: 90°
• β: 95.129 ± 0.003°
• γ: 90°
• Cell volume: 1995.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No