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Information card for entry 2240146
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| Coordinates | 2240146.cif |
|---|---|
| Structure factors | 2240146.hkl |
| Original IUCr paper | HTML |
| Common name | DTCDD |
|---|---|
| Chemical name | 1,6-Dithiacyclodeca-<i>cis</i>-3,<i>cis</i>-8-diene |
| Formula | C8 H12 S2 |
| Calculated formula | C8 H12 S2 |
| SMILES | C1C=CCSCC=CCS1 |
| Title of publication | Crystal structure of 1,6-dithiacyclodeca-<i>cis</i>-3,<i>cis</i>-8-diene (DTCDD) |
| Authors of publication | Baughman, Russell G.; Delanty, Molly C.; Ortwerth, Michael F. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1218 |
| a | 13.5706 ± 0.0006 Å |
| b | 7.5329 ± 0.0004 Å |
| c | 8.4303 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 861.8 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 64 |
| Hermann-Mauguin space group symbol | C m c a |
| Hall space group symbol | -C 2ac 2 |
| Residual factor for all reflections | 0.0487 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0848 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240146.cif 2240146.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240146.cif 2240146.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2240146.cif 2240146.hkl |
| 126112 | 2014-11-01 | cif/ hkl/ Adding structures of 2240146 via cif-deposit CGI script. |
2240146.cif 2240146.hkl |
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Users of the data should acknowledge the original authors of the
structural data.