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Information card for entry 2022644
Preview
| Coordinates | 2022644.cif |
|---|---|
| Structure factors | 2022644.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(1<i>E</i>)-({[(Benzylsulfanyl)methanethioyl]amino}imino)methyl]benzene-1,3-diol chloroform hemisolvate |
|---|---|
| Formula | C31 H29 Cl3 N4 O4 S4 |
| Calculated formula | C31 H29 Cl3 N4 O4 S4 |
| Title of publication | 4-[(1E)-({[(Benzylsulfanyl)methanethioyl]amino}imino)methyl]benzene-1,3-diol chloroform hemisolvate: crystal structure, Hirshfeld surface analysis and computational study |
| Authors of publication | Khairuanuar, Nadia Liyana; Crouse, Karen A.; Kwong, Huey Chong; Tan, Sang Loon; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica, Section E: Crystallographic Communications |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 7 |
| Pages of publication | 990 - 997 |
| a | 9.3193 ± 0.0005 Å |
| b | 12.7525 ± 0.0007 Å |
| c | 15.7294 ± 0.0008 Å |
| α | 68.712 ± 0.005° |
| β | 74.217 ± 0.005° |
| γ | 76.098 ± 0.005° |
| Cell volume | 1655.12 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0627 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.1271 |
| Weighted residual factors for all reflections included in the refinement | 0.1362 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276712 (current) | 2022-07-07 | cif/ hkl/ Adding structures of 2022644 via cif-deposit CGI script. |
2022644.cif 2022644.hkl |
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Users of the data should acknowledge the original authors of the
structural data.