Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4505641
Preview
| Coordinates | 4505641.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C10 H6 N2 O |
|---|---|
| Calculated formula | C10 H6 N2 O |
| SMILES | Oc1ccc(cc1)C=C(C#N)C#N |
| Title of publication | Cocrystal of 1,1-Dicyano-2-(4-hydroxyphenyl)-ethene withl-Proline and Induced Conformational Polymorphism of 1,1-Dicyano-2-(4-hydroxy- 3-methoxyphenyl)-ethene |
| Authors of publication | Timofeeva, Tatiana V.; Kuhn, Genevieve H.; Nesterov, Volodymyr V.; Nesterov, Vladimir N.; Frazier, Donald O.; Penn, Benjamin G.; Antipin, Mikhail Yu. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2003 |
| Journal volume | 3 |
| Journal issue | 3 |
| Pages of publication | 383 |
| a | 9.271 ± 0.0019 Å |
| b | 3.811 ± 0.0008 Å |
| c | 23.632 ± 0.005 Å |
| α | 90° |
| β | 100.15 ± 0.03° |
| γ | 90° |
| Cell volume | 821.9 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1433 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1044 |
| Weighted residual factors for all reflections included in the refinement | 0.1338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505641.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4505641.cif |
| 179591 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/56. |
4505641.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505641.cif |
| 53673 | 2012-04-20 | cif/ Adding structures of 4505641 via cif-deposit CGI script. |
4505641.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.