Information card for entry 1567018

Structure parameters

• Formula: C11 H12 N4 S
• Calculated formula: C11 H12 N4 S
• SMILES: S(c1ccc(/N=N/c2n(ncc2)C)cc1)C
• Title of publication: A rechargeable molecular solar thermal system below 0 °C
• Authors of publication: Shangguan, Zhichun; Sun, Wenjin; Zhang, Zhao-Yang; Fang, Dong; Wang, Zhihang; Wu, Si; Deng, Chao; Huang, Xianhui; He, Yixin; Wang, Ruzhu; Li, Tingxian; Moth-Poulsen, Kasper; Li, Tao
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 10.1876 ± 0.0019 Å
• b: 9.2946 ± 0.0014 Å
• c: 12.4426 ± 0.0018 Å
• α: 90°
• β: 104.262 ± 0.019°
• γ: 90°
• Cell volume: 1141.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0389
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No