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Information card for entry 7247438
Preview
| Coordinates | 7247438.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3TCNQ2NPE |
|---|---|
| Formula | C35 H19 N7 |
| Calculated formula | C35 H19 N7 |
| Title of publication | Comparing the structures and photophysical properties of two charge transfer co-crystals. |
| Authors of publication | Abou Taka, Ali; Reynolds, 3rd, Joseph E; Cole-Filipiak, Neil C; Shivanna, Mohana; Yu, Christine J.; Feng, Patrick; Allendorf, Mark D.; Ramasesha, Krupa; Stavila, Vitalie; McCaslin, Laura M. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 40 |
| Pages of publication | 27065 - 27074 |
| a | 9.8862 ± 0.0004 Å |
| b | 11.8127 ± 0.0005 Å |
| c | 12.3102 ± 0.0005 Å |
| α | 93.827 ± 0.003° |
| β | 93.94 ± 0.003° |
| γ | 111.868 ± 0.004° |
| Cell volume | 1324.38 ± 0.1 Å3 |
| Cell temperature | 102 ± 3 K |
| Ambient diffraction temperature | 102 ± 3 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0431 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287424 (current) | 2023-11-06 | cif/ Updating files of 7247438, 7247439 Original log message: Adding full bibliography for 7247438--7247439.cif. |
7247438.cif |
| 286550 | 2023-09-27 | cif/ Adding structures of 7247438, 7247439 via cif-deposit CGI script. |
7247438.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.