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Information card for entry 7201850
Preview
| Coordinates | 7201850.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C16 H14 N2 S3 |
|---|---|
| Calculated formula | C16 H14 N2 S3 |
| SMILES | S(c1ccncc1)Cc1c(csc1)CSc1ccncc1 |
| Title of publication | Solvent-dependent copper(i) conformational supramolecular pseudo-polymorphs based on a flexible thioether ligand |
| Authors of publication | Peng, Rong; Deng, Shi-Ren; Li, Mian; Li, Dan; Li, Zao-Ying |
| Journal of publication | CrystEngComm |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 5 |
| Pages of publication | 590 |
| a | 7.3357 ± 0.0015 Å |
| b | 8.5934 ± 0.0017 Å |
| c | 13.03 ± 0.003 Å |
| α | 84.285 ± 0.003° |
| β | 79.07 ± 0.003° |
| γ | 76.17 ± 0.003° |
| Cell volume | 781.8 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.043 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0998 |
| Weighted residual factors for all reflections included in the refinement | 0.1036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7201850.cif |
| 202017 | 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. |
7201850.cif |
| 180349 | 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 7/20/18. |
7201850.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201850.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201850.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7201850.cif |
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Users of the data should acknowledge the original authors of the
structural data.