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Information card for entry 1507431
Preview
| Coordinates | 1507431.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H20 S4 |
|---|---|
| Calculated formula | C12 H20 S4 |
| SMILES | S1C=CSCCCCSC=CSCCCC1 |
| Title of publication | Self-Organization of Chalcogen-Containing Cyclic Alkynes and Alkenes To Yield Columnar Structures |
| Authors of publication | Werz, Daniel B.; Staeb, Tobias H.; Benisch, Christoph; Rausch, Bernhard J.; Rominger, Frank; Gleiter, Rolf |
| Journal of publication | Organic Letters |
| Year of publication | 2002 |
| Journal volume | 4 |
| Journal issue | 3 |
| Pages of publication | 339 |
| a | 5.2225 ± 0.0002 Å |
| b | 10.3139 ± 0.0004 Å |
| c | 14.2995 ± 0.0005 Å |
| α | 90° |
| β | 99.951 ± 0.001° |
| γ | 90° |
| Cell volume | 758.65 ± 0.05 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0335 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for significantly intense reflections | 0.0671 |
| Weighted residual factors for all reflections included in the refinement | 0.07 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507431.cif |
| 176729 | 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. |
1507431.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507431.cif |
| 53959 | 2012-04-20 | cif/ Adding structures of 1507429, 1507430, 1507431, 1507432 via cif-deposit CGI script. |
1507431.cif |
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Users of the data should acknowledge the original authors of the
structural data.