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Information card for entry 8000400
Preview
| Coordinates | 8000400.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 | 7.6289 ± 0.0004 Å |
| b | 7.701 ± 0.0004 Å |
| c | 30.698 ± 0.0017 Å |
| α | 85.794 ± 0.0008° |
| β | 89.5306 ± 0.0009° |
| γ | 88.5438 ± 0.0009° |
| Cell volume | 1798.04 ± 0.17 Å3 |
| Cell temperature | 300 K |
| Ambient diffraction temperature | 300 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 | 0.052 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1024 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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. |
8000400.cif |
| 247870 | 2020-02-05 | cif/ Adding structures of 8000398, 8000399, 8000400, 8000401, 8000402, 8000403 via cif-deposit CGI script. |
8000400.cif |
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Users of the data should acknowledge the original authors of the
structural data.