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Information card for entry 1519200
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| Coordinates | 1519200.cif |
|---|
| Formula | C18 H12 S2 |
|---|---|
| Calculated formula | C18 H12 S2 |
| SMILES | s1c(c2c(c3sccc3)cc3ccccc3c2)ccc1 |
| Title of publication | C18H12S2 |
| Authors of publication | Pelter, Andy; Light, Mark E.; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 1998 |
| Pages of publication | 753 |
| a | 11.593 ± 0.0007 Å |
| b | 12.059 ± 0.0005 Å |
| c | 10.753 ± 0.0007 Å |
| α | 90° |
| β | 105.68 ± 0.002° |
| γ | 90° |
| Cell volume | 1447.33 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.068 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1571 |
| Weighted residual factors for all reflections included in the refinement | 0.1673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 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. |
1519200.cif |
| 135517 | 2015-05-05 | cif/ Adding structures of 1519200 via cif-deposit CGI script. |
1519200.cif |
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Users of the data should acknowledge the original authors of the
structural data.