Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2227333
Preview
| Coordinates | 2227333.cif |
|---|---|
| Structure factors | 2227333.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | {3-[(2-Chloro-1,3-thiazol-4-yl)methyl]-1,3-thiazolidin-2- ylideneamino}formonitrile |
|---|---|
| Formula | C8 H7 Cl N4 S2 |
| Calculated formula | C8 H7 Cl N4 S2 |
| SMILES | Clc1scc(n1)CN1CCSC1=NC#N |
| Title of publication | {3-[(2-Chloro-1,3-thiazol-4-yl)methyl]-1,3-thiazolidin-2-ylideneamino}formonitrile |
| Authors of publication | Li, Ying-qi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2530 |
| a | 6.1731 ± 0.0009 Å |
| b | 16.807 ± 0.002 Å |
| c | 10.9057 ± 0.0014 Å |
| α | 90° |
| β | 105.846 ± 0.002° |
| γ | 90° |
| Cell volume | 1088.5 ± 0.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.1025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2227333.cif 2227333.hkl |
| 181194 | 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 2/22/73. |
2227333.cif 2227333.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. |
2227333.cif 2227333.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227333.cif 2227333.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. | 2227333.cif 2227333.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227333.cif 2227333.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227333.cif 2227333.hkl |
| 4370 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227333 via cif-deposit CGI script. |
2227333.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.