Information card for entry 1517101

Structure parameters

• Formula: C38 H30 S2
• Calculated formula: C38 H30 S2
• SMILES: s1c2c(sc3c2c2ccccc2c3c2c(cc(cc2C)C)C)c2c3c(c(c12)c1c(cc(cc1C)C)C)cccc3
• Title of publication: Antiaromatic bisindeno-[n]thienoacenes with small singlet biradical characters: syntheses, structures and chain length dependent physical properties
• Authors of publication: Shi, Xueliang; Burrezo, Paula Mayorga; Lee, Sangsu; Zhang, Wenhua; Zheng, Bin; Dai, Gaole; Chang, Jingjing; López Navarrete, Juan T.; Huang, Kuo-Wei; Kim, Dongho; Casado, Juan; Chi, Chunyan
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 4490
• a: 7.0732 ± 0.0012 Å
• b: 7.9974 ± 0.0014 Å
• c: 12.843 ± 0.002 Å
• α: 83.771 ± 0.013°
• β: 88.008 ± 0.013°
• γ: 79.973 ± 0.014°
• Cell volume: 711.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1262
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.2103
• Weighted residual factors for all reflections included in the refinement: 0.2501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No