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Information card for entry 7121484
Preview
| Coordinates | 7121484.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Ts-Qx-TTF-pyrrole,2MSA |
|---|---|
| Chemical name | 2-(5H-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene)-6,7-bis(2,5-dimethylthiophen-3-yl)-[1,3]dithiolo[4,5-g]quinoxaline |
| Formula | C36 H34 Cl3 N3 O8 S9 |
| Calculated formula | C36 H34 Cl3 N3 O8 S9 |
| Title of publication | Electrochemical amphotericity and NIR absorption induced via the step-wise protonation of fused quinoxaline-tetrathiafulvalene-pyrroles. |
| Authors of publication | Park, Jung Su; Tran, Trang Thu; Kim, Jongmin; Sessler, Jonathan L. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 36 |
| Pages of publication | 4553 - 4556 |
| a | 10.8535 ± 0.0003 Å |
| b | 12.4996 ± 0.0004 Å |
| c | 18.2429 ± 0.0005 Å |
| α | 109.371 ± 0.0012° |
| β | 93.9288 ± 0.0012° |
| γ | 103.089 ± 0.0013° |
| Cell volume | 2246.2 ± 0.12 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 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 | 0.0806 |
| Residual factor for significantly intense reflections | 0.0695 |
| Weighted residual factors for significantly intense reflections | 0.199 |
| Weighted residual factors for all reflections included in the refinement | 0.231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
7121484.cif |
| 228489 | 2019-11-17 | cif/ Updating files of 7121482, 7121483, 7121484 Original log message: Adding full bibliography for 7121482--7121484.cif. |
7121484.cif |
| 207306 | 2018-04-12 | cif/ Adding structures of 7121482, 7121483, 7121484 via cif-deposit CGI script. |
7121484.cif |
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Users of the data should acknowledge the original authors of the
structural data.