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Information card for entry 1549267
Preview
| Coordinates | 1549267.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5,6,10b-triazaacephenanthrylene |
|---|---|
| Formula | C26 H15 N5 O |
| Calculated formula | C26 H15 N5 O |
| SMILES | c1(c(c(c2C(=O)N(c3nc4ccccc4n1c23)c1ccccc1)c1ccccc1)C#N)=N |
| Title of publication | π–π-Induced aggregation and single-crystal fluorescence anisotropy of 5,6,10b-triazaacephenanthrylene |
| Authors of publication | Ostrowska, Katarzyna; Ceresoli, Davide; Stadnicka, Katarzyna; Gryl, Marlena; Cazzaniga, Marco; Soave, Raffaella; Musielak, Bogdan; Witek, Łukasz J.; Goszczycki, Piotr; Grolik, Jarosław; Turek, Andrzej M. |
| Journal of publication | IUCrJ |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 3 |
| a | 9.3241 ± 0.0008 Å |
| b | 9.5329 ± 0.0008 Å |
| c | 12.0593 ± 0.0014 Å |
| α | 83.218 ± 0.008° |
| β | 66.653 ± 0.007° |
| γ | 80.098 ± 0.007° |
| Cell volume | 967.99 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.122 |
| Residual factor for significantly intense reflections | 0.0621 |
| Weighted residual factors for significantly intense reflections | 0.1407 |
| Weighted residual factors for all reflections included in the refinement | 0.1962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549267.cif |
| 207406 | 2018-04-19 | cif/ Adding structures of 1549267, 1549268 via cif-deposit CGI script. |
1549267.cif |
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Users of the data should acknowledge the original authors of the
structural data.