Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4504776
Preview
| Coordinates | 4504776.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C15 H13 N2 P S |
|---|---|
| Calculated formula | C15 H13 N2 P S |
| SMILES | P(Nc1sccn1)(c1ccccc1)c1ccccc1 |
| Title of publication | Supramolecular Recognition Patterns − A Cause for Preferred Isomers in Phosphanylated 2-Amino-Thiazole |
| Authors of publication | Kühl, Olaf; Walfort, Bernhard; Rüffer, Tobias |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 366 |
| a | 7.7736 ± 0.0004 Å |
| b | 11.8133 ± 0.0007 Å |
| c | 16.2283 ± 0.0009 Å |
| α | 90° |
| β | 103.549 ± 0.001° |
| γ | 90° |
| Cell volume | 1448.8 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0448 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.1045 |
| Weighted residual factors for all reflections included in the refinement | 0.1119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
4504776.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. |
4504776.cif |
| 179582 | 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 4/50/47. |
4504776.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504776.cif |
| 47524 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504776 via cif-deposit CGI script. |
4504776.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.