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Information card for entry 2234538
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| Coordinates | 2234538.cif |
|---|---|
| Structure factors | 2234538.hkl |
| Original IUCr paper | HTML |
| Common name | Bis(2-acetylpyridine-(4-phenylthiosemicarbazonate)cadmiun(II) |
|---|---|
| Chemical name | Bis{4-phenyl-1-[1-(pyridin-2-yl-κ<i>N</i>)ethylidene]thiosemicarbazidato- κ^2^<i>N</i>^1^,<i>S</i>}cadmium |
| Formula | C28 H26 Cd N8 S2 |
| Calculated formula | C28 H26 Cd N8 S2 |
| SMILES | [Cd]1234(SC(Nc5ccccc5)=N[N]1=C(c1cccc[n]21)C)SC(=N[N]3=C(c1cccc[n]41)C)Nc1ccccc1 |
| Title of publication | Bis{4-phenyl-1-[1-(pyridin-2-yl-κ<i>N</i>)ethylidene]thiosemicarbazidato-κ^2^<i>N</i>^1^,<i>S</i>}cadmium |
| Authors of publication | de Fonseca, Alexandra; Gervini, Vanessa Carratu; Bresolin, Leandro; Locatelli, Aline; de Oliveira, Adriano Bof |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | m635 - m636 |
| a | 9.8452 ± 0.0002 Å |
| b | 13.0116 ± 0.0003 Å |
| c | 13.1736 ± 0.0005 Å |
| α | 116.495 ± 0.001° |
| β | 105.757 ± 0.001° |
| γ | 96.122 ± 0.001° |
| Cell volume | 1401.81 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.062 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0718 |
| Weighted residual factors for all reflections included in the refinement | 0.0801 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181267 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/45. |
2234538.cif 2234538.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234538.cif 2234538.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234538.cif 2234538.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234538.cif 2234538.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234538.cif 2234538.hkl |
| 59999 | 2012-06-14 | cif/ Adding structures of 2234538 via cif-deposit CGI script. |
2234538.cif |
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Users of the data should acknowledge the original authors of the
structural data.