Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4113009
Preview
| Coordinates | 4113009.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H18 N2 |
|---|---|
| Calculated formula | C22 H18 N2 |
| SMILES | N(c1ccc(/C=C/c2ccccc2)cc1)(C)c1ccc(cc1)C#N |
| Title of publication | Substituent-Dependent Photoinduced Intramolecular Charge Transfer in N-Aryl-Substituted trans-4-Aminostilbenes |
| Authors of publication | Jye-Shane Yang; Kang-Ling Liau; Chin-Min Wang; Chung-Yu Hwang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 12325 - 12335 |
| a | 9.6247 ± 0.0007 Å |
| b | 9.7637 ± 0.0007 Å |
| c | 18.7912 ± 0.0014 Å |
| α | 85.592 ± 0.001° |
| β | 81.797 ± 0.001° |
| γ | 74.061 ± 0.001° |
| Cell volume | 1679.3 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.201 |
| Residual factor for significantly intense reflections | 0.1328 |
| Weighted residual factors for significantly intense reflections | 0.2251 |
| Weighted residual factors for all reflections included in the refinement | 0.2533 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.22 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4113009.cif |
| 178901 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/30. |
4113009.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113009.cif |
| 65429 | 2012-09-05 | cif/ Adding structures of 4113009 via cif-deposit CGI script. |
4113009.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.