Information card for entry 4003387

Structure parameters

• Formula: C50 H59 N4 O4 S6
• Calculated formula: C50 H59 N4 O4 S6
• SMILES: s1c(c2sc(c3sc(c4sc(C5=N(=O)C(C([N]5=O)(C)C)(C)C)cc4)cc3)cc2CCCCCC)c(cc1c1sc(c2sc(C3=N(=O)C(C([N]3=O)(C)C)(C)C)cc2)cc1)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: 11.9625 ± 0.0002 Å
• b: 16.1003 ± 0.0003 Å
• c: 27.6827 ± 0.0005 Å
• α: 77.6816 ± 0.0015°
• β: 88.6733 ± 0.0015°
• γ: 84.4995 ± 0.0015°
• Cell volume: 5184.93 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1455
• Residual factor for significantly intense reflections: 0.107
• Weighted residual factors for significantly intense reflections: 0.2814
• Weighted residual factors for all reflections included in the refinement: 0.3105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No