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Information card for entry 1519169
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| Coordinates | 1519169.cif |
|---|
| Formula | C17 H10 S5 |
|---|---|
| Calculated formula | C17 H10 S5 |
| SMILES | S=C1SC2SC(=C(SC=2S1)c1ccccc1)c1ccccc1 |
| Title of publication | C17H10S5 |
| Authors of publication | Underhill, Allan E.; Coles, Simon J.; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 1996 |
| Pages of publication | 763 |
| a | 14.6453 ± 0.0015 Å |
| b | 5.8392 ± 0.0007 Å |
| c | 19.602 ± 0.002 Å |
| α | 90° |
| β | 99.978 ± 0.007° |
| γ | 90° |
| Cell volume | 1650.9 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0715 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for all reflections | 0.0922 |
| Weighted residual factors for significantly intense reflections | 0.0882 |
| Goodness-of-fit parameter for all reflections | 0.859 |
| Goodness-of-fit parameter for significantly intense reflections | 1.056 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1519169.cif |
| 135485 | 2015-05-04 | cif/ Adding structures of 1519169 via cif-deposit CGI script. |
1519169.cif |
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Users of the data should acknowledge the original authors of the
structural data.