Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019705
Preview
| Coordinates | 2019705.cif |
|---|---|
| Structure factors | 2019705.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Ethyl-1-[5-(4-methylphenyl)pyrazol-3-yl]-3-(thiophen-2-carbonyl)isothiourea |
|---|---|
| Formula | C18 H18 N4 O S2 |
| Calculated formula | C18 H18 N4 O S2 |
| Title of publication | 2-Ethyl-1-[5-(4-methylphenyl)pyrazol-3-yl]-3-(thiophene-2-carbonyl)isothiourea: molecular ribbons containing three types of hydrogen-bonded ring |
| Authors of publication | Castro, Edison; Insuasty, Henry; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 1064 - 1068 |
| a | 7.998 ± 0.002 Å |
| b | 11.085 ± 0.003 Å |
| c | 11.696 ± 0.002 Å |
| α | 61.92 ± 0.02° |
| β | 84.921 ± 0.018° |
| γ | 79.928 ± 0.019° |
| Cell volume | 900.8 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.1333 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.1192 |
| 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 | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019705.cif 2019705.hkl |
| 180865 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97. |
2019705.cif 2019705.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019705.cif 2019705.hkl |
| 128080 | 2014-12-04 | cif/ Updating files of 2019705 Original log message: Adding full bibliography for 2019705.cif. |
2019705.cif 2019705.hkl |
| 125522 | 2014-10-18 | cif/ hkl/ Adding structures of 2019705 via cif-deposit CGI script. |
2019705.cif 2019705.hkl |
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.