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Information card for entry 7204660
Preview
| Coordinates | 7204660.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H86.66667 N6 O5.33333 S2 |
|---|---|
| Calculated formula | C42 H86.6667 N6 O5.33333 S2 |
| SMILES | [N+](CCCC)(CCCC)(CCCC)CCCC.NC(=S)N.O.O.[N+](CCCC)(CCCC)(CCCC)CCCC.NC(=S)N.O=C([O-])c1ccc(cc1)C(=O)[O-] |
| Title of publication | Hydrogen-bonded linear thiourea hexads in tetra-n-butylammonium terephthalate inclusion compounds |
| Authors of publication | Babb, Jennifer E. V.; Burke, Nichola J.; Burrows, Andrew D.; Mahon, Mary F.; Slade, David M. K. |
| Journal of publication | CrystEngComm |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 39 |
| Pages of publication | 226 |
| a | 8.581 ± 0.0001 Å |
| b | 16.348 ± 0.0002 Å |
| c | 27.262 ± 0.0005 Å |
| α | 103.653 ± 0.001° |
| β | 92.683 ± 0.001° |
| γ | 101.473 ± 0.001° |
| Cell volume | 3624.36 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.083 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1087 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 208944 (current) | 2018-07-10 | Fixing several Z values and formula |
7204660.cif |
| 180377 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/46. |
7204660.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204660.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204660.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
7204660.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/. |
7204660.cif |
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Users of the data should acknowledge the original authors of the
structural data.