Information card for entry 1556704

Structure parameters

• Formula: C37 N4 O8 S3
• Calculated formula: C37 N4 O8 S3
• SMILES: s1c2c3sc4c5c6c(C(=O)N(C)C5=O)ccc5c6c(c4c3sc2c2c1c1c3c(C(=O)N(C1=O)C)ccc1c3c2C(=O)N(C)C1=O)C(=O)N(C5=O)CC
• Title of publication: Trisulfur radical anion-triggered stitching thienannulation: rapid access to largely π-extended thienoacenes
• Authors of publication: Su, Feng; Chen, Shuqi; Mo, Xiaogang; Wu, Kongchuan; Wu, Jiajun; Lin, Weidong; Lin, Zhiwei; Lin, Jianbin; Zhang, Hui-Jun; Wen, Ting-Bin
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1503 - 1509
• a: 22.0328 ± 0.001 Å
• b: 21.2168 ± 0.0007 Å
• c: 33.589 ± 0.003 Å
• α: 90°
• β: 102.198 ± 0.005°
• γ: 90°
• Cell volume: 15347.2 ± 1.6 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 ± 0.11 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2265
• Residual factor for significantly intense reflections: 0.1541
• Weighted residual factors for significantly intense reflections: 0.3571
• Weighted residual factors for all reflections included in the refinement: 0.407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No