Information card for entry 1542296

Structure parameters

• Chemical name: Th3-TIPS
• Formula: C52 H66 S5 Si2
• Calculated formula: C52 H66 S5 Si2
• SMILES: S1C2=C(c3cc(ccc3SC2=C2SC3=C4Sc5ccc(cc5C(=C4SC3=C12)C#C[Si](C(C)C)(C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C
• Title of publication: Benzo-thia-fused [n]thienoacenequinodimethanes with small to moderate diradical characters: the role of pro-aromaticity versus anti-aromaticity
• Authors of publication: Shi, Xueliang; Quintero, Estefanía; Lee, Sangsu; Jing, Linzhi; Herng, Tun Seng; Zheng, Bin; Huang, Kuo-Wei; López Navarrete, Juan T.; Ding, Jun; Kim, Dongho; Casado, Juan; Chi, Chunyan
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 3036
• a: 14.9964 ± 0.0004 Å
• b: 18.3543 ± 0.0005 Å
• c: 19.3746 ± 0.0005 Å
• α: 96.6629 ± 0.0012°
• β: 99.0302 ± 0.0012°
• γ: 98.7364 ± 0.0011°
• Cell volume: 5151.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0642
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No