Information card for entry 1567017

Structure parameters

• Formula: C17 H22 N4 S
• Calculated formula: C17 H22 N4 S
• 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: 5.6168 ± 0.0002 Å
• b: 8.175 ± 0.0002 Å
• c: 39.0525 ± 0.001 Å
• α: 87.102 ± 0.001°
• β: 88.922 ± 0.002°
• γ: 73.34 ± 0.002°
• Cell volume: 1715.7 ± 0.09 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: 0.0649
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No