Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8000406
Preview
| Coordinates | 8000406.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H20 Cl4 N4 O2 S4 |
|---|---|
| Calculated formula | C40 H20 Cl4 N4 O2 S4 |
| Title of publication | Incorporating Spacer Molecules into the Tetrathiafulvalene-p-Chloranil Charge-Transfer Framework: Modulating the Neutral-Ionic Phase Transition. |
| Authors of publication | Takahashi, Yukihiro; Takehisa, Mika; Tanaka, Eri; Harada, Jun; Kumai, Reiji; Inabe, Tamotsu |
| Journal of publication | The journal of physical chemistry letters |
| Year of publication | 2020 |
| Pages of publication | 1336 |
| a | 7.5852 ± 0.0005 Å |
| b | 7.6749 ± 0.0005 Å |
| c | 30.624 ± 0.0018 Å |
| α | 85.5563 ± 0.0009° |
| β | 89.7552 ± 0.001° |
| γ | 88.3859 ± 0.0009° |
| Cell volume | 1776.7 ± 0.2 Å3 |
| Cell temperature | 230 K |
| Ambient diffraction temperature | 230 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0415 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0863 |
| Weighted residual factors for all reflections included in the refinement | 0.0892 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8000406.cif |
| 247871 | 2020-02-05 | cif/ Adding structures of 8000404, 8000405, 8000406, 8000407, 8000408, 8000409, 8000410, 8000411, 8000412, 8000413, 8000414 via cif-deposit CGI script. |
8000406.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.