Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4080685
Preview
| Coordinates | 4080685.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C16 H22 N P S |
|---|---|
| Calculated formula | C16 H22 N P S |
| SMILES | P(=S)(Cc1nc2ccccc2cc1)(C(C)C)C(C)C |
| Title of publication | Synthesis and Structural Characterization of Lithium, Potassium, Magnesium, and Heavier Group 14 Metal Complexes Derived from 2-Quinolyl-Linked (Thiophosphorano)methane |
| Authors of publication | Leung, Wing-Por; Chan, Yuk-Chi; Mak, Thomas C. W. |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 9 |
| Pages of publication | 2584 |
| a | 11.631 ± 0.0004 Å |
| b | 12.1927 ± 0.0004 Å |
| c | 12.319 ± 0.0004 Å |
| α | 90° |
| β | 112.915 ± 0.001° |
| γ | 90° |
| Cell volume | 1609.13 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0392 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.0992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4080685.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. |
4080685.cif |
| 178695 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/06. |
4080685.cif |
| 87263 | 2013-07-14 | cif/ Adding structures of 4080685, 4080686, 4080687, 4080688, 4080689, 4080690, 4080691, 4080692 via cif-deposit CGI script. |
4080685.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.