Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2228107
Preview
| Coordinates | 2228107.cif |
|---|---|
| Structure factors | 2228107.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Cyano-1-(4-nitrobenzyl)pyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato- κ^2^<i>S</i>^4^,<i>S</i>^5^)nickelate(III) |
|---|---|
| Formula | C19 H10 N3 Ni O2 S10 |
| Calculated formula | C19 H10 N3 Ni O2 S10 |
| SMILES | [Ni]12(Sc3sc(=S)sc3S2)Sc2sc(=S)sc2S1.O=N(=O)c1ccc(C[n+]2ccc(cc2)C#N)cc1 |
| Title of publication | 4-Cyano-1-(4-nitrobenzyl)pyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato-κ^2^<i>S</i>^4^,<i>S</i>^5^)nickelate(III) |
| Authors of publication | Li, Kai-Hui; Lei, Qing-Duo; Mei, Chong-Zhen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | m1311 |
| a | 8.4896 ± 0.0017 Å |
| b | 25.789 ± 0.005 Å |
| c | 12.043 ± 0.003 Å |
| α | 90° |
| β | 106.181 ± 0.003° |
| γ | 90° |
| Cell volume | 2532.2 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0565 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0896 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181202 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/81. |
2228107.cif 2228107.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228107.cif 2228107.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228107.cif 2228107.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228107.cif 2228107.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228107.cif 2228107.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2228107.cif 2228107.hkl |
| 5144 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2228107 via cif-deposit CGI script. |
2228107.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.