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Information card for entry 2241317
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| Coordinates | 2241317.cif |
|---|---|
| Structure factors | 2241317.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Benzyl-1-[(cyclohexylidene)amino]thiourea |
|---|---|
| Formula | C14 H19 N3 S |
| Calculated formula | C14 H19 N3 S |
| SMILES | S=C(NCc1ccccc1)NN=C1CCCCC1 |
| Title of publication | Crystal structure of 3-benzyl-1-[(cyclohexylidene)amino]thiourea |
| Authors of publication | Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Hassan, Alaa A.; Abdel-Aziz, Ahmed T.; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o933 - o934 |
| a | 6.5537 ± 0.0003 Å |
| b | 10.5247 ± 0.0005 Å |
| c | 11.3403 ± 0.0005 Å |
| α | 113.682 ± 0.001° |
| β | 92.969 ± 0.002° |
| γ | 106.61 ± 0.002° |
| Cell volume | 673.96 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.0351 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0845 |
| Weighted residual factors for all reflections included in the refinement | 0.0855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241317.cif 2241317.hkl |
| 170329 | 2015-11-15 | cif/ hkl/ Adding structures of 2241317 via cif-deposit CGI script. |
2241317.cif 2241317.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.