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Information card for entry 7151406
Preview
| Coordinates | 7151406.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | cis-anti-cis isomer (B) (2,3,11,12-dicyclohexano- 1,4,7,10,13,16-hexaoxacyclooctadecane N,N'-(thiocarbamoyl)hydrazine clathrate |
|---|---|
| Chemical name | cis-anti-cis isomer (B) (2,3,11,12-dicyclohexano- 1,4,7,10,13,16-hexaoxacyclooctadecane N,N'-(thiocarbamoyl)hydrazine clathrate |
| Formula | C22 H42 N4 O6 S2 |
| Calculated formula | C22 H42 N4 O6 S2 |
| SMILES | S=C(NNC(=S)N)N.O1CCOCCO[C@H]2[C@@H](OCCOCCO[C@@H]3[C@H]1CCCC3)CCCC2 |
| 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 | 12.489 ± 0.002 Å |
| b | 7.509 ± 0.002 Å |
| c | 14.639 ± 0.003 Å |
| α | 90° |
| β | 93.61 ± 0.03° |
| γ | 90° |
| Cell volume | 1370.1 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0315 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0789 |
| Weighted residual factors for all reflections included in the refinement | 0.0796 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7151406.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. |
7151406.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151406.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151406.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/. |
7151406.cif |
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