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Information card for entry 1550843
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| Coordinates | 1550843.cif |
|---|---|
| Structure factors | 1550843.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Methyl-2-phenylpent-2-enal thiosemicarbazone |
|---|---|
| Formula | C13 H17 N3 S |
| Calculated formula | C13 H17 N3 S |
| SMILES | C(=S)(N)N/N=C/C(=C/C(C)C)c1ccccc1 |
| Title of publication | 4-Methyl-2-phenylpent-2-enal thiosemicarbazone |
| Authors of publication | Anitha, L.; Saritha, S. R.; Layana, S. R.; Sithambaresan, M.; Sudarsanakumar, M. R. |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 4 |
| Pages of publication | x190436 |
| a | 30.3184 ± 0.0013 Å |
| b | 11.0972 ± 0.0005 Å |
| c | 8.0354 ± 0.0003 Å |
| α | 90° |
| β | 93.127 ± 0.005° |
| γ | 90° |
| Cell volume | 2699.5 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0813 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1202 |
| Weighted residual factors for all reflections included in the refinement | 0.1351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214504 (current) | 2019-04-05 | cif/ hkl/ Adding structures of 1550843 via cif-deposit CGI script. |
1550843.cif 1550843.hkl |
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