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Information card for entry 1545523
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| Coordinates | 1545523.cif |
|---|---|
| Structure factors | 1545523.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-[({[bis(2-Cyanoethyl)carbamothioyl]disulfanyl}methanethioyl)(2-cyanoethyl)amino]propanenitrile |
|---|---|
| Formula | C14 H16 N6 S4 |
| Calculated formula | C14 H16 N6 S4 |
| SMILES | S(SC(=S)N(CCC#N)CCC#N)C(=S)N(CCC#N)CCC#N |
| Title of publication | Crystal structure of 3-[({[bis(2-cyanoethyl)carbamothioyl]disulfanyl}methanethioyl)(2-cyanoethyl) amino]propanenitrile |
| Authors of publication | Sonia, A. S.; Baskaran, R.; Selvanayagam, S. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 3 |
| a | 15.4313 ± 0.0007 Å |
| b | 5.6117 ± 0.0002 Å |
| c | 22.8702 ± 0.0012 Å |
| α | 90° |
| β | 108.713 ± 0.002° |
| γ | 90° |
| Cell volume | 1875.77 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0569 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194091 (current) | 2017-03-08 | cif/ hkl/ Adding structures of 1545523 via cif-deposit CGI script. |
1545523.cif 1545523.hkl |
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Users of the data should acknowledge the original authors of the
structural data.