Information card for entry 1517103

Structure parameters

• Formula: C44 H50 S3 Si2
• Calculated formula: C44 H50 S3 Si2
• SMILES: s1c2c3sc4c(c5ccccc5c4c3sc2c2c3ccccc3c(c12)C#C[Si](C(C)C)(C(C)C)C(C)C)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: 7.51 ± 0.0003 Å
• b: 14.0747 ± 0.0006 Å
• c: 20.3192 ± 0.0009 Å
• α: 73.205 ± 0.002°
• β: 81.761 ± 0.002°
• γ: 82.646 ± 0.002°
• Cell volume: 2026.41 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1142
• Residual factor for significantly intense reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.2475
• Weighted residual factors for all reflections included in the refinement: 0.2663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No