Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4120705
Preview
| Coordinates | 4120705.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C47 H30 N6 O8 |
|---|---|
| Calculated formula | C47 H30 N6 O8 |
| SMILES | O=N(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.O=C(NCc1c2ccc3cccc4ccc(cc1)c2c34)c1nc(ccc1)C(=O)NCc1c2ccc3cccc4ccc(cc1)c2c34 |
| Title of publication | Self-association and nitroaromatic-induced deaggregation of pyrene substituted pyridine amides. |
| Authors of publication | Kim, Sung Kuk; Lim, Jong Min; Pradhan, Tuhin; Jung, Hyo Sung; Lynch, Vincent M.; Kim, Jong Seung; Kim, Dongho; Sessler, Jonathan L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 1 |
| Pages of publication | 495 - 505 |
| a | 9.882 ± 0.0004 Å |
| b | 10.053 ± 0.0005 Å |
| c | 21.2051 ± 0.0009 Å |
| α | 81.036 ± 0.001° |
| β | 78.409 ± 0.001° |
| γ | 62.916 ± 0.001° |
| Cell volume | 1832.33 ± 0.14 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.1056 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1363 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120705.cif |
| 178984 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/07. |
4120705.cif |
| 106683 | 2014-03-15 | cif/ Adding structures of 4120705 via cif-deposit CGI script. |
4120705.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.