Information card for entry 1514263

Structure parameters

• Formula: C24 H12 N2 S2
• Calculated formula: C24 H12 N2 S2
• SMILES: s1c(c2c3c(C(c2c1)=C(C#N)C#N)csc3c1ccccc1)c1ccccc1
• 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: 8.569 ± 0.0019 Å
• b: 9.647 ± 0.002 Å
• c: 13.03 ± 0.003 Å
• α: 69.226 ± 0.005°
• β: 72.615 ± 0.004°
• γ: 79.106 ± 0.004°
• Cell volume: 956.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.105
• Residual factor for significantly intense reflections: 0.0884
• Weighted residual factors for significantly intense reflections: 0.2707
• Weighted residual factors for all reflections included in the refinement: 0.2774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No