Information card for entry 1514264

Structure parameters

• Formula: C21 H12 O S2
• Calculated formula: C21 H12 O S2
• SMILES: O=C1c2c(c(sc2)c2ccccc2)c2c1csc2c1ccccc1
• Title of publication: Small Molecules of Cyclopentadithiophene Derivatives: Effect of Sulfur Atoms Position and Substituted Groups on Their UV-abs Properties.
• Authors of publication: Shi, Jianwu; Zhao, Wenling; Xu, Li; Kan, Yuhe; Li, Chunli; Song, Jinsheng; Wang, Hua
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 15
• Pages of publication: 7844
• a: 9.4678 ± 0.0014 Å
• b: 20.285 ± 0.003 Å
• c: 9.5649 ± 0.0013 Å
• α: 90°
• β: 116.62 ± 0.003°
• γ: 90°
• Cell volume: 1642.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No