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Information card for entry 8000399
Preview
| Coordinates | 8000399.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H24 Cl12 O6 S4 |
|---|---|
| Calculated formula | C48 H24 Cl12 O6 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 | 7.1738 ± 0.0001 Å |
| b | 7.6722 ± 0.0001 Å |
| c | 21.6585 ± 0.0007 Å |
| α | 96.19 ± 0.0007° |
| β | 98.569 ± 0.0007° |
| γ | 92.3536 ± 0.0007° |
| Cell volume | 1169.9 ± 0.04 Å3 |
| Cell temperature | 50 K |
| Ambient diffraction temperature | 50 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 | 0.0613 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1718 |
| Weighted residual factors for all reflections included in the refinement | 0.1769 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
| Diffraction radiation wavelength | 1 Å |
| Diffraction radiation type | synchrotron |
| 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. |
8000399.cif |
| 247870 | 2020-02-05 | cif/ Adding structures of 8000398, 8000399, 8000400, 8000401, 8000402, 8000403 via cif-deposit CGI script. |
8000399.cif |
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Users of the data should acknowledge the original authors of the
structural data.