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Information card for entry 1507514
Preview
| Coordinates | 1507514.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C15 H12 N2 S5 |
|---|---|
| Calculated formula | C15 H12 N2 S5 |
| SMILES | S=C1SC(SCc2cnccc2)=C(S1)SCc1cnccc1 |
| Title of publication | A New Approach to 4-Alkylthio-1,3-dithiole-2-thione: An Unusual Reaction of a Zinc Complex of 1,3-Dithole-2-thione-4,5-dithiolate |
| Authors of publication | Jia, Chunyang; Zhang, Deqing; Xu, Wei; Zhu, Daoben |
| Journal of publication | Organic Letters |
| Year of publication | 2001 |
| Journal volume | 3 |
| Journal issue | 12 |
| Pages of publication | 1941 |
| a | 19.646 ± 0.004 Å |
| b | 5.849 ± 0.001 Å |
| c | 29.643 ± 0.006 Å |
| α | 90° |
| β | 101.67 ± 0.03° |
| γ | 90° |
| Cell volume | 3335.8 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0626 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.1082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.862 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288258 (current) | 2023-12-12 | cif/1/50/75/ Changed data name '__diffrn_reflns_av_r_equivalents' to '_diffrn_reflns_av_R_equivalents' in entry 1507514. |
1507514.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507514.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507514.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507514.cif |
| 54221 | 2012-04-24 | cif/ Adding structures of 1507514, 1507515 via cif-deposit CGI script. |
1507514.cif |
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Users of the data should acknowledge the original authors of the
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