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Information card for entry 7234896
Preview
| Coordinates | 7234896.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H38 N6 O5 S |
|---|---|
| Calculated formula | C42 H38 N6 O5 S |
| SMILES | S1c2c(N(c3nc(OC)nc(OC)n3)c3c1cccc3)ccc(c1n(c3ccccc3)c3c(n1)c1c(c4c3cccc4)cccc1)c2.O.O1CCCC1.O |
| Title of publication | Trend breaking substitution pattern of phenothiazine with acceptors as a rational design platform for blue emitters |
| Authors of publication | Sunil Kumar; Meenu Singh; Jwo-Huei Jou; Subrata Ghosh |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2016 |
| Journal volume | 4 |
| Pages of publication | 6769 - 6777 |
| a | 14.328 ± 0.0009 Å |
| b | 15.8222 ± 0.0008 Å |
| c | 16.519 ± 0.001 Å |
| α | 90° |
| β | 93.784 ± 0.005° |
| γ | 90° |
| Cell volume | 3736.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1289 |
| Residual factor for significantly intense reflections | 0.0855 |
| Weighted residual factors for significantly intense reflections | 0.2458 |
| Weighted residual factors for all reflections included in the refinement | 0.2836 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7234896.cif |
| 222425 | 2019-11-04 | cif/ Adding structures of 7234895, 7234896 via cif-deposit CGI script. |
7234896.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.