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Information card for entry 4317747
Preview
| Coordinates | 4317747.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C12 H16 N4 O2 S |
|---|---|
| Calculated formula | C12 H16 N4 O2 S |
| SMILES | S=C(N/N=C(CC(=O)Nc1ccccc1OC)\C)N |
| 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 | 23.95 ± 0.007 Å |
| b | 8.679 ± 0.001 Å |
| c | 13.778 ± 0.003 Å |
| α | 90° |
| β | 109.43 ± 0.02° |
| γ | 90° |
| Cell volume | 2700.8 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0639 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1533 |
| Weighted residual factors for all reflections included in the refinement | 0.1658 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| 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. |
4317747.cif |
| 179257 | 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. |
4317747.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4317747.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317747.cif |
| 14025 | 2011-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4317747 via cif-deposit CGI script. |
4317747.cif |
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Users of the data should acknowledge the original authors of the
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