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Information card for entry 7204998
Preview
| Coordinates | 7204998.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C2 H5 N S |
|---|---|
| Calculated formula | C4 H10 N2 S2 |
| Title of publication | Insights into bonding and hydrogen bond directionality in thioacetamide from the experimental charge distribution |
| Authors of publication | Hambley, Trevor W.; Hibbs, David E.; Turner, Peter; Howard, Siân T.; Hursthouse, Michael B. |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
| Year of publication | 2002 |
| Journal issue | 2 |
| Pages of publication | 235 |
| a | 7.03 ± 0.002 Å |
| b | 9.911 ± 0.002 Å |
| c | 11.019 ± 0.005 Å |
| α | 90° |
| β | 99.643 ± 0.004° |
| γ | 90° |
| Cell volume | 756.9 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0278 |
| Goodness-of-fit parameter for significantly intense reflections | 1.3 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoK/a |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7204998.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7204998.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204998.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
7204998.cif |
| 11752 | 2011-02-18 | cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script. |
7204998.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. |
7204998.cif |
| 4034 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 7204998 via cif-deposit CGI script. |
7204998.cif |
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