Information card for entry 7223319

Structure parameters

• Formula: C46 H68 N2 S2
• Calculated formula: C46 H68 N2 S2
• SMILES: c12c(nc(c3c1scc3)[C@H](CCCCCCCC)CCCCCC)cc1c(c2)nc(c2ccsc12)[C@@H](CCCCCCCC)CCCCCC
• Title of publication: Benzodi(pyridothiophene): a novel acceptor unit for application in A1-A-A1 type photovoltaic small molecules.
• Authors of publication: Chen, Jianhua; Xiao, Manjun; Duan, Linrui; Wang, Qiong; Tan, Hua; Su, Ning; Liu, Yu; Yang, Renqiang; Zhu, Weiguo
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 1507 - 1515
• a: 5.5193 ± 0.00013 Å
• b: 8.7116 ± 0.0002 Å
• c: 23.1468 ± 0.0006 Å
• α: 84.894 ± 0.002°
• β: 88.701 ± 0.002°
• γ: 72.509 ± 0.002°
• Cell volume: 1057.26 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No