Information card for entry 4132370

Structure parameters

• Formula: C10 H8 N2 S2
• Calculated formula: C10 H8 N2 S2
• SMILES: c1cc(ccn1)SSc1ccncc1
• Title of publication: Controlling Supramolecular Chirality of Two-Component Hydrogels by J- and H-Aggregation of Building Blocks.
• Authors of publication: Liu, Guofeng; Sheng, Jianhui; Wu, Hongwei; Yang, Chaolong; Yang, Guangbao; Li, Yongxin; Ganguly, Rakesh; Zhu, Liangliang; Zhao, Yanli
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 20
• Pages of publication: 6467 - 6473
• a: 6.51 ± 0.0003 Å
• b: 8.6267 ± 0.0003 Å
• c: 17.3423 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 973.94 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No