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Information card for entry 4311964
Preview
| Coordinates | 4311964.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 4-methyl-1-alphaketoglutaric acid thiosemicarbazone |
|---|---|
| Formula | C14 H24 N6 O9 S2 |
| Calculated formula | C14 H18 N6 O9 S2 |
| SMILES | S=C(NC)N/N=C(/C(=O)O)CCC(=O)O.O |
| Title of publication | Copper(II) Complexes with Substituted Thiosemicarbazones of α-Ketoglutaric Acid: Synthesis, X-ray Structures, DNA Binding Studies, and Nuclease and Biological Activity |
| Authors of publication | Monica Baldini; Marisa Belicchi-Ferrari; Franco Bisceglie; Pier Paolo Dall'Aglio; Giorgio Pelosi; Silvana Pinelli; Pieralberto Tarasconi |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 7170 - 7179 |
| a | 16.209 ± 0.003 Å |
| b | 6.788 ± 0.003 Å |
| c | 20.634 ± 0.003 Å |
| α | 90° |
| β | 111.8 ± 0.02° |
| γ | 90° |
| Cell volume | 2107.9 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0628 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1579 |
| Weighted residual factors for all reflections included in the refinement | 0.1629 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4311964.cif |
| 179158 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/19. |
4311964.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311964.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311964.cif |
| 3466 | 2010-11-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4311964 via cif-deposit CGI script. |
4311964.cif |
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