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Information card for entry 7233831
Preview
| Coordinates | 7233831.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H68 N2 O12 S2 |
|---|---|
| Calculated formula | C52 H68 N2 O12 S2 |
| SMILES | N1(CCOCCOCCOCCOCCOCC1)C(=O)c1cc2c(cc1)c1c(cc(C(=O)N3CCOCCOCCOCCOCCOCC3)cc1)c(c2c1c(sc(c1)C)C)c1c(sc(c1)C)C |
| Title of publication | Ion-induced cycle opening of a diarylethene and its application on visual detection of Cu2+ and Hg2+ and keypad lock |
| Authors of publication | Junjie He; Jingxian He; Tingting Wang; Heping Zeng |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2014 |
| Journal volume | 2 |
| Pages of publication | 7531 - 7540 |
| a | 8.8993 ± 0.0006 Å |
| b | 12.6608 ± 0.0011 Å |
| c | 24.2498 ± 0.0019 Å |
| α | 99.206 ± 0.002° |
| β | 99.022 ± 0.002° |
| γ | 96.96 ± 0.001° |
| Cell volume | 2633.6 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1622 |
| Residual factor for significantly intense reflections | 0.0871 |
| Weighted residual factors for significantly intense reflections | 0.2233 |
| Weighted residual factors for all reflections included in the refinement | 0.2596 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7233831.cif |
| 218261 | 2019-09-13 | cif/ Adding structures of 7233831 via cif-deposit CGI script. |
7233831.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.