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Information card for entry 7151404
Preview
| Coordinates | 7151404.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | cis-anti-cis (B) isomer (2,3,11,12-dicyclohexano- 1,4,7,10,13,16-hexaoxacyclooctadecane bis(ethanedithioamide) clathrate |
|---|---|
| Chemical name | cis-anti-cis (B) isomer (2,3,11,12-dicyclohexano-1,4,7,10,13,16- hexaoxacyclooctadecane bis(ethanedithioamide) clathrate |
| Formula | C24 H44 N4 O6 S4 |
| Calculated formula | C24 H44 N4 O6 S4 |
| SMILES | C1O[C@H]2[C@@H](OCCOCCO[C@@H]3[C@H](OCCOC1)CCCC3)CCCC2.C(=S)(C(=S)N)N.C(=S)(N)C(=S)N |
| Title of publication | From 1D strands to extended molecular assemblies in the binary compounds of dithiooxamide and dithiobiurea with crown ethers |
| Authors of publication | Simonov, Yurii A.; Fonari, Marina S.; Zaworotko, Michael J.; Abourahma, Heba; Lipkowski, Janusz; Ganin, Edward V.; Yavolovskii, Arkadii A. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2003 |
| Journal volume | 1 |
| Journal issue | 16 |
| Pages of publication | 2922 |
| a | 12.654 ± 0.003 Å |
| b | 7.57 ± 0.0015 Å |
| c | 17.129 ± 0.003 Å |
| α | 90° |
| β | 106.14 ± 0.03° |
| γ | 90° |
| Cell volume | 1576.1 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0494 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151404.cif |
| 213973 | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7151404.cif |
| 180300 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/14. |
7151404.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151404.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151404.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7151404.cif |
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