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Information card for entry 2229396
Preview
| Coordinates | 2229396.cif |
|---|---|
| Structure factors | 2229396.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-propyldithiocarbamato- κ^2^<i>S</i>,<i>S</i>']bis(4-{[(pyridin-4- ylmethylidene)hydrazinylidene]methyl}pyridine-κ<i>N</i>^1^)cadmium |
|---|---|
| Formula | C36 H44 Cd N10 O2 S4 |
| Calculated formula | C36 H44 Cd N10 O2 S4 |
| SMILES | C1(N(CCO)CCC)=[S][Cd]2([n]3ccc(cc3)C=NN=Cc3ccncc3)(S1)([n]1ccc(cc1)C=NN=Cc1ccncc1)[S]=C(N(CCO)CCC)S2 |
| Title of publication | Bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-propyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>']bis(4-{[(pyridin-4-ylmethylidene)hydrazinylidene]methyl}pyridine-κ<i>N</i>^1^)cadmium |
| Authors of publication | Broker, Grant A.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | m320 - m321 |
| a | 8.532 ± 0.003 Å |
| b | 10.951 ± 0.004 Å |
| c | 11.184 ± 0.005 Å |
| α | 79.59 ± 0.03° |
| β | 88.06 ± 0.03° |
| γ | 78.23 ± 0.02° |
| Cell volume | 1006.2 ± 0.7 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.026 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.062 |
| Weighted residual factors for all reflections included in the refinement | 0.062 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181214 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/93. |
2229396.cif 2229396.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229396.cif 2229396.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229396.cif 2229396.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. | 2229396.cif 2229396.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229396.cif 2229396.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229396.cif 2229396.hkl |
| 17448 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229396 via cif-deposit CGI script. |
2229396.cif |
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Users of the data should acknowledge the original authors of the
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