Information card for entry 1517100

Structure parameters

• Formula: C42 H50 S2 Si2
• Calculated formula: C42 H50 S2 Si2
• 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: 7.402 ± 0.006 Å
• b: 14.535 ± 0.011 Å
• c: 18.955 ± 0.014 Å
• α: 73.693 ± 0.015°
• β: 83.913 ± 0.016°
• γ: 77.68 ± 0.014°
• Cell volume: 1910 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1814
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.2103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No