Information card for entry 1517099

Structure parameters

• Formula: C40 H50 S Si2
• Calculated formula: C40 H50 S Si2
• SMILES: s1c2c(c3c(c2c2c1c(c1c2cccc1)C#C[Si](C(C)C)(C(C)C)C(C)C)cccc3)C#C[Si](C(C)C)(C(C)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: 18.8584 ± 0.0012 Å
• b: 12.3701 ± 0.0008 Å
• c: 15.9959 ± 0.0011 Å
• α: 90°
• β: 104.724 ± 0.004°
• γ: 90°
• Cell volume: 3609 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0685
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No