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Information card for entry 2237479
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| Coordinates | 2237479.cif |
|---|---|
| Structure factors | 2237479.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3,3'-(1-Oxopropane-1,3-diyl)bis(1,3-thiazolidine-2-thione) chlorobenzene hemisolvate |
|---|---|
| Formula | C12 H14.5 Cl0.5 N2 O S4 |
| Calculated formula | C9 H12 N2 O S4 |
| SMILES | S=C1SCCN1C(=O)CCN1C(=S)SCC1 |
| Title of publication | 3,3'-(1-Oxopropane-1,3-diyl)bis(1,3-thiazolidine-2-thione) chlorobenzene hemisolvate |
| Authors of publication | Franzel, Christine; Purdy, Andrew; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o375 |
| a | 8.59506 ± 0.00018 Å |
| b | 9.4435 ± 0.0002 Å |
| c | 18.264 ± 0.0004 Å |
| α | 90° |
| β | 92.614 ± 0.002° |
| γ | 90° |
| Cell volume | 1480.9 ± 0.05 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.05 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1118 |
| Weighted residual factors for all reflections included in the refinement | 0.1156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237479.cif 2237479.hkl |
| 181296 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/74. |
2237479.cif 2237479.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2237479.cif 2237479.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237479.cif 2237479.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237479.cif 2237479.hkl |
| 78771 | 2013-04-02 | cif/ Adding structures of 2237479 via cif-deposit CGI script. |
2237479.cif |
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Users of the data should acknowledge the original authors of the
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