Information card for entry 1544737

Structure parameters

• Formula: C32 H42 N2 O2 S2
• Calculated formula: C32 H42 N2 O2 S2
• SMILES: s1cccc1c1c(=O)n(c2c(n(c(=O)c(c3sccc3)c2)CCCCCCCC)c1)CCCCCCCC
• Title of publication: A Novel Bis-Lactam Acceptor with Outstanding Molar Extinction Coefficient and Structural Planarity for Donor‒Acceptor Type Conjugated Polymer
• Authors of publication: Yoon, Won Sik; Kim, Dong Won; Park, Jun-Mo; Cho, Illhun; Kwon, Oh Kyu; Whang, Dong Ryeol; Kim, Jin Hong; Park, Jung-Hwa; Park, Soo Young
• Journal of publication: Macromolecules
• Year of publication: 2016
• Journal volume: 49
• Journal issue: 22
• Pages of publication: 8489
• a: 16.0039 ± 0.0003 Å
• b: 5.6678 ± 0.0001 Å
• c: 17.5189 ± 0.0003 Å
• α: 90°
• β: 111.918 ± 0.001°
• γ: 90°
• Cell volume: 1474.22 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No