Information card for entry 1549268
| 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 |
9.2504 ± 0.0005 Å |
| b |
9.4009 ± 0.0008 Å |
| c |
11.9245 ± 0.0006 Å |
| α |
84.147 ± 0.006° |
| β |
67.347 ± 0.005° |
| γ |
81.113 ± 0.006° |
| Cell volume |
944.47 ± 0.11 Å3 |
| Cell temperature |
119.9 ± 0.1 K |
| Ambient diffraction temperature |
119.9 ± 0.1 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 |
0.0916 |
| Residual factor for significantly intense reflections |
0.0681 |
| Weighted residual factors for significantly intense reflections |
0.1844 |
| Weighted residual factors for all reflections included in the refinement |
0.217 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.063 |
| Diffraction radiation wavelength |
1.54184 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/1549268.html
