Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7121829
Preview
| Coordinates | 7121829.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H40 N2 O14 S12 Zn |
|---|---|
| Calculated formula | C34 H40 N2 O14 S12 Zn |
| Title of publication | C-C to C[double bond, length as m-dash]C conversion within a supramolecular framework of tetrathiafulvalene: a confinement effect and an oxygen related dehydrogenation. |
| Authors of publication | Zhang, Ping; Huo, Peng; Zhang, Xuan; Zhu, Qin-Yu; Dai, Jie |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 53 |
| Pages of publication | 7334 - 7337 |
| a | 14.0234 ± 0.0005 Å |
| b | 10.7448 ± 0.0004 Å |
| c | 15.7641 ± 0.0007 Å |
| α | 90° |
| β | 94.765 ± 0.004° |
| γ | 90° |
| Cell volume | 2367.1 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0455 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121829.cif |
| 228091 | 2019-11-17 | cif/ Updating files of 7121829, 7121830, 7121831, 7121832, 7121833, 7121834 Original log message: Adding full bibliography for 7121829--7121834.cif. |
7121829.cif |
| 208317 | 2018-06-13 | cif/ Adding structures of 7121829, 7121830, 7121831, 7121832, 7121833, 7121834 via cif-deposit CGI script. |
7121829.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.