Information card for entry 1517102

Structure parameters

• Formula: C40 H34 S2
• Calculated formula: C40 H34 S2
• SMILES: S1C2=C(c3c(cccc3)C2=C2SC3C(c4ccccc4C=3c3ccc(cc3)C(C)(C)C)=C12)c1ccc(cc1)C(C)(C)C
• 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: 24.056 ± 0.001 Å
• b: 16.0276 ± 0.001 Å
• c: 18.3518 ± 0.0016 Å
• α: 90°
• β: 122.105 ± 0.004°
• γ: 90°
• Cell volume: 5993.7 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1843
• Residual factor for significantly intense reflections: 0.1245
• Weighted residual factors for significantly intense reflections: 0.3045
• Weighted residual factors for all reflections included in the refinement: 0.3754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No