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Information card for entry 2241610
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| Coordinates | 2241610.cif |
|---|---|
| Structure factors | 2241610.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[(1<i>E</i>)-({[(Benzylsulfanyl)methanethioyl]amino}imino)methyl]-6-methoxyphenol |
|---|---|
| Formula | C16 H16 N2 O2 S2 |
| Calculated formula | C16 H16 N2 O2 S2 |
| SMILES | S(C(=S)N/N=C/c1c(O)c(OC)ccc1)Cc1ccccc1 |
| Title of publication | 2-[(1<i>E</i>)-({[(Benzylsulfanyl)methanethioyl]amino}imino)methyl]-6-methoxyphenol: crystal structure and Hirshfeld surface analysis |
| Authors of publication | Yusof, Enis Nadia Md; Jotani, Mukesh M.; Tiekink, Edward R. T.; Ravoof, Thahira B. S. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 516 - 521 |
| a | 20.7896 ± 0.001 Å |
| b | 4.6965 ± 0.0002 Å |
| c | 32.5217 ± 0.0013 Å |
| α | 90° |
| β | 95.004 ± 0.004° |
| γ | 90° |
| Cell volume | 3163.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0566 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.0973 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181917 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/16. |
2241610.cif 2241610.hkl |
| 178343 | 2016-03-19 | cif/ hkl/ Adding structures of 2241610 via cif-deposit CGI script. |
2241610.cif 2241610.hkl |
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Users of the data should acknowledge the original authors of the
structural data.