Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1519243
Preview
| Coordinates | 1519243.cif |
|---|---|
| External links | PubChem |
| Formula | C15 H25 Cl8 N9 P6 S |
|---|---|
| Calculated formula | C15 H25 Cl8 N9 P6 S |
| SMILES | c1(c(cc(cc1)C)C)SP1(=NP(=NP(=N1)(Cl)Cl)(Cl)Cl)NCCCCN1CCCNP21=NP(=NP(=N2)(Cl)Cl)(Cl)Cl |
| Title of publication | (4,4,6,6-tetrachloro-2-[(2,4-dimethylphenyl)thio]-N-[4-(2,2,4,4- tetrachloro- 1,3,5,7,11-pentaaza-2?5,4?5,6?5-triphosphaspiro[5.5] undeca-1,3,5-trien-7-yl) butyl]-1,3,5,2?5,4?5,6?5- triazatriphosphinin-2-amine (C15H25Cl8N9P6S) |
| Authors of publication | Shaw, R. A.; Davies, David B.; Kilic, A.; Ibisoglu, H.; Coles, Simon J.; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2000 |
| Pages of publication | 336 |
| a | 8.5829 ± 0.0017 Å |
| b | 15.587 ± 0.003 Å |
| c | 25.277 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3381.6 ± 1.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0665 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519243.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1519243.cif |
| 135563 | 2015-05-05 | cif/ Adding structures of 1519243 via cif-deposit CGI script. |
1519243.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.