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Information card for entry 7247496
Preview
| Coordinates | 7247496.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H12 N2 S |
|---|---|
| Calculated formula | C20 H12 N2 S |
| SMILES | c1ccc2c(c1C#Cc1ccc(cc1)c1ccccc1)nsn2 |
| Title of publication | Effects of donor and acceptor substituents on the photophysics of 4-ethynyl-2,1,3-benzothiadiazole derivatives. |
| Authors of publication | Pradhan, Asit Kumar; Ray, Manaswini; Parthasarathy, Venkatakrishnan; Mishra, Ashok Kumar |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 42 |
| Pages of publication | 29327 - 29340 |
| a | 11.3392 ± 0.0006 Å |
| b | 5.6836 ± 0.0002 Å |
| c | 24.2274 ± 0.0011 Å |
| α | 90° |
| β | 93.381 ± 0.002° |
| γ | 90° |
| Cell volume | 1558.68 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0689 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1226 |
| Weighted residual factors for all reflections included in the refinement | 0.1432 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287421 (current) | 2023-11-06 | cif/ Updating files of 7247496, 7247497 Original log message: Adding full bibliography for 7247496--7247497.cif. |
7247496.cif |
| 286951 | 2023-10-13 | cif/ Adding structures of 7247496, 7247497 via cif-deposit CGI script. |
7247496.cif |
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Users of the data should acknowledge the original authors of the
structural data.