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Information card for entry 1519124
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| Coordinates | 1519124.cif |
|---|
| Formula | C11 H6 N4 O3 S2 W |
|---|---|
| Calculated formula | C11 H6 N4 O3 S2 W |
| SMILES | [W]12(Sc3[n]1cccn3)(Sc1[n]2cccn1)(C#[O])(C#[O])C#[O] |
| Title of publication | C11H6S2N4O3W |
| Authors of publication | Baker, P; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 1993 |
| Pages of publication | 1019 |
| a | 9.896 ± 0.004 Å |
| b | 13.479 ± 0.0015 Å |
| c | 11.635 ± 0.0007 Å |
| α | 90° |
| β | 111.423 ± 0.01° |
| γ | 90° |
| Cell volume | 1444.7 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0832 |
| Residual factor for significantly intense reflections | 0.0778 |
| Weighted residual factors for significantly intense reflections | 0.2017 |
| Weighted residual factors for all reflections included in the refinement | 0.2078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| 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. |
1519124.cif |
| 135427 | 2015-04-30 | cif/ Adding structures of 1519124 via cif-deposit CGI script. |
1519124.cif |
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Users of the data should acknowledge the original authors of the
structural data.