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Information card for entry 7151500
Preview
| Coordinates | 7151500.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C6 H10 N4 S |
|---|---|
| Calculated formula | C6 H10 N4 S |
| SMILES | N1(C(=S)NCC1)C1=NCCN1 |
| Title of publication | Reappraising the formation of Jaff�'s base: studies of the treatment of imidazolidine-2-thione with mild oxidising agents |
| Authors of publication | Thanyasirikul, Yupa; Pakawatchai, Chaveng; Cole, Marcus L.; Junk, Peter C.; Skelton, Brian W.; White, Allan H. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2003 |
| Journal volume | 1 |
| Journal issue | 18 |
| Pages of publication | 3217 |
| a | 7.9079 ± 0.0008 Å |
| b | 12.48 ± 0.002 Å |
| c | 7.7913 ± 0.0007 Å |
| α | 90° |
| β | 92.89 ± 0.01° |
| γ | 90° |
| Cell volume | 767.95 ± 0.16 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 all reflections | 0.099 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for all reflections | 0.062 |
| Weighted residual factors for all reflections included in the refinement | 0.052 |
| Goodness-of-fit parameter for all reflections | 1.181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.327 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151500.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7151500.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151500.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151500.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/. |
7151500.cif |
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Users of the data should acknowledge the original authors of the
structural data.