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Information card for entry 7246027
Preview
| Coordinates | 7246027.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H10 N2 O3 S |
|---|---|
| Calculated formula | C7 H10 N2 O3 S |
| SMILES | S(=O)(=O)([n+]1ccc(N(C)C)cc1)[O-] |
| Title of publication | The mechanism of two reversible phase transitions and dielectric anomalies in a single-component organic molecule 1-sulfo-4-dimethylamino-pyridinium |
| Authors of publication | Yu, Zihong; You, Xiuli; Du, Wenqing; Peng, Ziqin; Guo, Wenjing; Wei, Zhenhong |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 5 |
| Pages of publication | 822 - 827 |
| a | 6.6663 ± 0.0008 Å |
| b | 12.5943 ± 0.0014 Å |
| c | 10.8361 ± 0.0011 Å |
| α | 90° |
| β | 91.856 ± 0.01° |
| γ | 90° |
| Cell volume | 909.29 ± 0.18 Å3 |
| Cell temperature | 242.98 ± 0.1 K |
| Ambient diffraction temperature | 242.98 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1196 |
| Residual factor for significantly intense reflections | 0.1079 |
| Weighted residual factors for significantly intense reflections | 0.2922 |
| Weighted residual factors for all reflections included in the refinement | 0.3153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281417 (current) | 2023-03-04 | cif/ Updating files of 7246027, 7246028, 7246029 Original log message: Adding full bibliography for 7246027--7246029.cif. |
7246027.cif |
| 279995 | 2022-12-22 | cif/ Adding structures of 7246027, 7246028, 7246029 via cif-deposit CGI script. |
7246027.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.