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Information card for entry 2240024
Preview
| Coordinates | 2240024.cif |
|---|---|
| Structure factors | 2240024.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[4-(4-chlorobenzyl)pyridine-κ<i>N</i>]bis(thiocyanato-κ<i>N</i>)zinc |
|---|---|
| Formula | C26 H20 Cl2 N4 S2 Zn |
| Calculated formula | C26 H20 Cl2 N4 S2 Zn |
| SMILES | C(=N[Zn]([n]1ccc(cc1)Cc1ccc(Cl)cc1)(N=C=S)[n]1ccc(cc1)Cc1ccc(cc1)Cl)=S |
| Title of publication | Crystal structure of bis[4-(4-chlorobenzyl)pyridine-κ<i>N</i>]bis(thiocyanato-κ<i>N</i>)zinc |
| Authors of publication | Werner, Julia; Neumann, Tristan; Jess, Inke; Näther, Christian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | m355 - m356 |
| a | 29.094 ± 0.003 Å |
| b | 4.9911 ± 0.0003 Å |
| c | 18.312 ± 0.002 Å |
| α | 90° |
| β | 98.867 ± 0.008° |
| γ | 90° |
| Cell volume | 2627.3 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.099 |
| Residual factor for significantly intense reflections | 0.0631 |
| Weighted residual factors for significantly intense reflections | 0.1324 |
| Weighted residual factors for all reflections included in the refinement | 0.1482 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240024.cif 2240024.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240024.cif 2240024.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240024.cif 2240024.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240024.cif 2240024.hkl |
| 124370 | 2014-09-28 | cif/ hkl/ Adding structures of 2240024 via cif-deposit CGI script. |
2240024.cif 2240024.hkl |
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Users of the data should acknowledge the original authors of the
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