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Information card for entry 1555203
Preview
| Coordinates | 1555203.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H19 N3 O2 |
|---|---|
| Calculated formula | C28 H19 N3 O2 |
| SMILES | O=C1C2(N(C)c3cccc4cccc(N2C)c34)C(=O)c2c1cc(cc2)c1ccc(cc1)C#N |
| Title of publication | Tuning the optical properties of spiro-centered charge-transfer dyes by extending the donor or acceptor part |
| Authors of publication | Wössner, Jan S.; Grenz, David C.; Kratzert, Daniel; Esser, Birgit |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 21 |
| Pages of publication | 3649 |
| a | 8.36 ± 0.005 Å |
| b | 9.772 ± 0.004 Å |
| c | 13.225 ± 0.006 Å |
| α | 79.646 ± 0.011° |
| β | 71.931 ± 0.019° |
| γ | 81.249 ± 0.016° |
| Cell volume | 1005 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.96 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0594 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1406 |
| Weighted residual factors for all reflections included in the refinement | 0.1468 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| 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 |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555203.cif |
| 238386 | 2019-11-24 | cif/ Adding structures of 1555198, 1555199, 1555200, 1555201, 1555202, 1555203, 1555204, 1555205 via cif-deposit CGI script. |
1555203.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.