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Information card for entry 1567018
Preview
| Coordinates | 1567018.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275657 (current) | 2022-05-27 | cif/ Adding structures of 1567017, 1567018 via cif-deposit CGI script. |
1567018.cif |
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Users of the data should acknowledge the original authors of the
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