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Information card for entry 2241089
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| Coordinates | 2241089.cif |
|---|---|
| Structure factors | 2241089.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(<i>E</i>)-(2-Carbamothioylhydrazinylidene)methyl]benzoic acid |
|---|---|
| Formula | C9 H9 N3 O2 S |
| Calculated formula | C9 H9 N3 O2 S |
| SMILES | S=C(N/N=C/c1ccc(C(=O)O)cc1)N |
| Title of publication | Crystal structure of 4-[(<i>E</i>)-(2-carbamothioylhydrazinylidene)methyl]benzoic acid |
| Authors of publication | Tahir, Muhammad Nawaz; Anwar-ul-Haq, Muhammad; Choudhary, Muhammad Aziz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o772 |
| a | 4.7454 ± 0.0005 Å |
| b | 8.5691 ± 0.001 Å |
| c | 13.3886 ± 0.0015 Å |
| α | 81.386 ± 0.006° |
| β | 82.878 ± 0.006° |
| γ | 79.416 ± 0.006° |
| Cell volume | 526.52 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.078 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1305 |
| Weighted residual factors for all reflections included in the refinement | 0.1463 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241089.cif 2241089.hkl |
| 158343 | 2015-09-26 | cif/ hkl/ Adding structures of 2241089 via cif-deposit CGI script. |
2241089.cif 2241089.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.