Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1555201
Preview
| Coordinates | 1555201.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C35 H24 N4 O3 |
|---|---|
| Calculated formula | C35 H24 N4 O3 |
| SMILES | O=C1C2(N(c3cccc4cccc(N2C)c34)C)C(=O)c2c1ccc(c2)c1ccc(c2oc(nn2)c2ccccc2)cc1 |
| 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 | 14.7127 ± 0.0013 Å |
| b | 13.2097 ± 0.0016 Å |
| c | 27.114 ± 0.003 Å |
| α | 90° |
| β | 97.327 ± 0.009° |
| γ | 90° |
| Cell volume | 5226.6 ± 1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100.01 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 | 0.092 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1316 |
| Weighted residual factors for all reflections included in the refinement | 0.1489 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| 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. |
1555201.cif |
| 273808 | 2022-03-18 | cif/1: Fixing Z values and formulae |
1555201.cif |
| 238386 | 2019-11-24 | cif/ Adding structures of 1555198, 1555199, 1555200, 1555201, 1555202, 1555203, 1555204, 1555205 via cif-deposit CGI script. |
1555201.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.