Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2230108
Preview
| Coordinates | 2230108.cif |
|---|---|
| Structure factors | 2230108.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(Thiophen-2-yl)ethanone thiosemicarbazone |
|---|---|
| Formula | C7 H9 N3 S2 |
| Calculated formula | C7 H9 N3 S2 |
| SMILES | NC(=S)N/N=C(/c1cccs1)C |
| Title of publication | 1-(Thiophen-2-yl)ethanone thiosemicarbazone |
| Authors of publication | Gaye, Papa Aly; Sy, Adama; Sarr, Aminata Diassé; Gaye, Mohamed; Besnard, Celine |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1168 |
| a | 9.0037 ± 0.0009 Å |
| b | 9.78 ± 0.0009 Å |
| c | 12.1428 ± 0.0012 Å |
| α | 104.575 ± 0.008° |
| β | 103.345 ± 0.008° |
| γ | 108.227 ± 0.008° |
| Cell volume | 925.52 ± 0.18 Å3 |
| Cell temperature | 140 K |
| Ambient diffraction temperature | 140 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0434 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for all reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.0502 |
| Weighted residual factors for all reflections included in the refinement | 0.0527 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9988 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2230108.cif 2230108.hkl |
| 209451 | 2018-08-07 | cif/2/ Removing duplicate rows from the ATOM_TYPE loop in entries 2100617, 2103884, 2103885, 2104200, 2105316, 2203899, 2204509, 2207749, 2211720, 2213878, 2216860, 2217588, 2220256, 2230108, 2235562, 2237053, 2238682, 2310034, 2310035, 2310036, 2310037, 2310045, 2310049, 2310059, 2310060. |
2230108.cif 2230108.hkl |
| 181223 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/01. |
2230108.cif 2230108.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230108.cif 2230108.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230108.cif 2230108.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. | 2230108.cif 2230108.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230108.cif 2230108.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230108.cif 2230108.hkl |
| 20178 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230108 via cif-deposit CGI script. |
2230108.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.