Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1550821
Preview
| Coordinates | 1550821.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C72 H74 O4 |
|---|---|
| Calculated formula | C72 H74 O4 |
| SMILES | O(c1ccc(C#Cc2c3c4c5c(cc(cc5c(c(c4cc(c3)C(C)(C)C)C#Cc3ccc(OCCCC)cc3)C#Cc3ccc(OCCCC)cc3)C(C)(C)C)c2C#Cc2ccc(OCCCC)cc2)cc1)CCCC |
| Title of publication | Alkyloxy modified pyrene fluorophores with tunable photophysical and crystalline properties |
| Authors of publication | Kapf, Andreas; Eslahi, Hassan; Blanke, Meik; Saccone, Marco; Giese, Michael; Albrecht, Marcel |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2019 |
| Journal volume | 43 |
| Journal issue | 16 |
| Pages of publication | 6361 |
| a | 10.4191 ± 0.0005 Å |
| b | 11.0485 ± 0.0005 Å |
| c | 13.1357 ± 0.0005 Å |
| α | 87.451 ± 0.002° |
| β | 81.029 ± 0.001° |
| γ | 75.138 ± 0.002° |
| Cell volume | 1443.64 ± 0.11 Å3 |
| Cell temperature | 122 ± 2 K |
| Ambient diffraction temperature | 122 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0993 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1139 |
| Weighted residual factors for all reflections included in the refinement | 0.1407 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| 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. |
1550821.cif |
| 224843 | 2019-11-08 | cif/ Updating files of 1550821, 1550822 Original log message: Adding full bibliography for 1550821--1550822.cif. |
1550821.cif |
| 214422 | 2019-03-30 | cif/ Adding structures of 1550821, 1550822 via cif-deposit CGI script. |
1550821.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.