Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2000045
Preview
| Coordinates | 2000045.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H83 N2 P5 S8 W6 |
|---|---|
| Calculated formula | C40 H83 N2 P5 S8 W6 |
| SMILES | [W]1234567([S]8[W]9%10%11%12%134([S]4[W]%14%15%1658%11([S]1[W]158%116%15([S]%14[W]6%1445%12%16([W]78%13([S]29)([S]6%10)([S]31)([S]%11%14)[P](CC)(CC)CC)[n]1ccc(cc1)c1ccncc1)[P](CC)(CC)CC)[P](CC)(CC)CC)[P](CC)(CC)CC)[P](CC)(CC)CC |
| Title of publication | The Dean-Evans Relation in 31P NMR Spectroscopy and Its Application to the Chemistry of Octahedral Tungsten Sulfide Clusters |
| Authors of publication | Song Jin; Jennifer Adamchuk; Bosong Xiang; Francis J. DiSalvo |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 9229 - 9240 |
| a | 12.024 ± 0.003 Å |
| b | 21.356 ± 0.005 Å |
| c | 25.107 ± 0.005 Å |
| α | 112.39 ± 0.02° |
| β | 92.58 ± 0.02° |
| γ | 90.68 ± 0.03° |
| Cell volume | 5952.08 Å3 |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0712 |
| Weighted residual factors for significantly intense reflections | 0.0712 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277834 (current) | 2022-09-14 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
2000045.cif |
| 199666 | 2017-08-09 | cif/2/00/00/ (antanas@kurmis) Updating bibliography in entries 2000038, 2000039, 2000040, 2000041, 2000042, 2000043, 2000045, 2000046, 2000051, 2000058, 2000060, 2000061, 2000062, 2000063, 2000065, 2000066, 2000069, 2000070, 2000071, 2000072, 2000073, 2000074. |
2000045.cif |
| 120677 | 2014-07-23 | cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot. |
2000045.cif |
| 68669 | 2012-11-18 | Adding SMILES for a bunch of phosphine complexes. |
2000045.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2000045.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2000045.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
2000045.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
2000045.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
2000045.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
2000045.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.