Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237901
Preview
| Coordinates | 2237901.cif |
|---|---|
| Structure factors | 2237901.hkl |
| Original IUCr paper | HTML |
| Common name | 3-(<i>p</i>-Tolyl)-sydnone-4-thiosemicarbazone 1,4-dioxane hemisolvate |
|---|---|
| Chemical name | 3-(4-Methylphenyl)-4-[(thiosemicarbazono)methyl]-1,2,3-oxadiazol-3-ium-5-olate 1,4-dioxane hemisolvate |
| Formula | C13 H15 N5 O3 S |
| Calculated formula | C13 H15 N5 O3 S |
| SMILES | O1CCOCC1.S=C(N/N=C/C1C(=O)ON=N=1c1ccc(cc1)C)N |
| Title of publication | 3-(4-Methylphenyl)-4-[(thiosemicarbazono)methyl]-1,2,3-oxadiazol-3-ium-5-olate 1,4-dioxane hemisolvate |
| Authors of publication | Abdul Rahiman, M.; Ravikumar, G. N.; Loh, Wan-Sin; Razak, Ibrahim Abdul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o727 |
| a | 7.7463 ± 0.0001 Å |
| b | 9.3776 ± 0.0001 Å |
| c | 10.4449 ± 0.0002 Å |
| α | 79.689 ± 0.001° |
| β | 87.168 ± 0.001° |
| γ | 87.461 ± 0.001° |
| Cell volume | 745.085 ± 0.019 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181301 (current) | 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 2/23/79. |
2237901.cif 2237901.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. |
2237901.cif 2237901.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237901.cif 2237901.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237901.cif 2237901.hkl |
| 86582 | 2013-07-11 | cif/ Adding structures of 2237901 via cif-deposit CGI script. |
2237901.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.