Information card for entry 4002677

Structure parameters

• Formula: C58 H72 N2 O2 S6
• Calculated formula: C58 H72 N2 O2 S6
• SMILES: CCCCCCc1sc(c2sc(c3sc(C4N(C(=O)C5=C(N(C(=O)C=45)C[C@@H](CC)CCCC)c4sc(c5sc(c6sc(CCCCCC)cc6)cc5)cc4)C[C@H](CC)CCCC)cc3)cc2)cc1
• Title of publication: Packing Principles for Donor‒Acceptor Oligomers from Analysis of Single Crystals
• Authors of publication: Huang, Chi-Feng; Wu, San-Lien; Huang, Yi-Fan; Chen, Ying-Cheng; Chang, Shu-Ting; Wu, Tzu-Yi; Wu, Kuan-Yi; Chuang, Wei-Tsung; Wang, Chien-Lung
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 15
• Pages of publication: 5175
• a: 9.7756 ± 0.0008 Å
• b: 10.5354 ± 0.0009 Å
• c: 14.2909 ± 0.0012 Å
• α: 80.888 ± 0.004°
• β: 87.554 ± 0.004°
• γ: 67.288 ± 0.004°
• Cell volume: 1340.3 ± 0.2 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: 0.1041
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.2262
• Weighted residual factors for all reflections included in the refinement: 0.2654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No