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Information card for entry 7056384
Preview
| Coordinates | 7056384.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H15 N3 O S |
|---|---|
| Calculated formula | C21 H15 N3 O S |
| SMILES | s1c(c2c(c(OC)nc3c2CCc2c3[nH]c3c2cccc3)C#N)ccc1 |
| Title of publication | Synthesis, Photophysical Properties and DFT analysis of Highly substituted Pyrido Carbazole-based “push pull” chromophores |
| Authors of publication | Murali, Karunanidhi; Sparkes, Hazel Anne; Pandiyan, B.Vijaya; Prasad, Rajendra |
| Journal of publication | New J. Chem. |
| Year of publication | 2017 |
| Journal volume | 41 |
| Journal issue | 16 |
| Pages of publication | 8242 - 8252 |
| a | 10.7239 ± 0.0011 Å |
| b | 15.4965 ± 0.0015 Å |
| c | 10.3257 ± 0.001 Å |
| α | 90° |
| β | 91.507 ± 0.008° |
| γ | 90° |
| Cell volume | 1715.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1173 |
| Residual factor for significantly intense reflections | 0.0857 |
| Weighted residual factors for significantly intense reflections | 0.2348 |
| Weighted residual factors for all reflections included in the refinement | 0.2495 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.161 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7056384.cif |
| 301442 | 2025-08-04 | Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
7056384.cif |
| 198275 | 2017-06-30 | cif/ Adding structures of 7056382, 7056383, 7056384, 7056385, 7056386 via cif-deposit CGI script. |
7056384.cif |
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Users of the data should acknowledge the original authors of the
structural data.