Information card for entry 1554161

Structure parameters

• Formula: C36 H28 N2 S
• Calculated formula: C36 H28 N2 S
• SMILES: s1nc2c(n1)c(ccc2c1ccc2c3ccccc3C(C)(C)c2c1)c1ccc2c3ccccc3C(C)(C)c2c1
• Title of publication: Effect of Monofluoro Substitution on the Optoelectronic Properties of Benzo[c][1,2,5]thiadiazole Based Organic Semiconductors
• Authors of publication: Zhong, Wenkai; Liang, Junfei; Hu, Shuzhi; Jiang, Xiao-Fang; Ying, Lei; Huang, Fei; Yang, Wei; Cao, Yong
• Journal of publication: Macromolecules
• Year of publication: 2016
• Journal volume: 49
• Journal issue: 16
• Pages of publication: 5806
• a: 8.91 ± 0.0018 Å
• b: 11.88 ± 0.002 Å
• c: 13.67 ± 0.003 Å
• α: 107.8 ± 0.03°
• β: 93.2 ± 0.03°
• γ: 102.2 ± 0.03°
• Cell volume: 1335.3 ± 0.6 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: 0.187
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No