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Information card for entry 4317746
Preview
| Coordinates | 4317746.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H26 N6 O5 S4 Zn |
|---|---|
| Calculated formula | C14 H26 N6 O5 S4 Zn |
| SMILES | C1(=[S][Zn]2(N3C(=CC(=O)N13)C)([OH2])N1C(=CC(=O)N1C(=[S]2)N)C)N.CS(C)=O.CS(C)=O |
| Title of publication | Metal-Induced Cyclization of Thiosemicarbazones Derived from β-Keto Amides and β-Keto Esters: Open-Chain and Cyclized Ligands in Zinc(II) Complexes |
| Authors of publication | José S. Casas; María V. Castaño; Eduardo E. Castellano; Javier Ellena; María S. García-Tasende; Ángeles Gato; Agustín Sánchez; Luisa M. Sanjuán; José Sordo |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 1550 - 1557 |
| a | 10.71 ± 0.0003 Å |
| b | 18.844 ± 0.0006 Å |
| c | 12.107 ± 0.0004 Å |
| α | 90° |
| β | 97.485 ± 0.003° |
| γ | 90° |
| Cell volume | 2422.61 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0502 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1385 |
| Weighted residual factors for all reflections included in the refinement | 0.1409 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179257 (current) | 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 4/31/77. |
4317746.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4317746.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317746.cif |
| 14024 | 2011-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4317746 via cif-deposit CGI script. |
4317746.cif |
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