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Information card for entry 4307538
Preview
| Coordinates | 4307538.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | [8-(2'-oxyphenyl)-3-methyl-1-phenyl-6-thiomethyl-1-one-4,5,7- triazaocta-1,3,5,7-tetraenato(-)-2'-olato(-)O,O',N4N7]oxovanadium(IV) |
|---|---|
| Formula | C19 H17 N3 O3 S V |
| Calculated formula | C19 H17 N3 O3 S V |
| SMILES | [V]123(OC(=CC(=[N]2N=C(SC)[N]3=Cc2c(O1)cccc2)C)c1ccccc1)=O |
| Title of publication | Structural, Spectral, Electric-Field-Induced Second Harmonic, and Theoretical Study of Ni(II), Cu(II), Zn(II), and VO(II) Complexes with [N2O2] Unsymmetrical Schiff Bases of S-Methylisothiosemicarbazide Derivatives |
| Authors of publication | Julieta Gradinaru; Alessandra Forni; Vadim Druta; Francesca Tessore; Sandro Zecchin; Silvio Quici; Nicolae Garbalau |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Pages of publication | 884 - 895 |
| a | 10.165 ± 0.018 Å |
| b | 16.575 ± 0.007 Å |
| c | 11.1 ± 0.02 Å |
| α | 90° |
| β | 94.35 ± 0.02° |
| γ | 90° |
| Cell volume | 1865 ± 5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0436 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1088 |
| Weighted residual factors for all reflections included in the refinement | 0.1134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.7 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4307538.cif |
| 179113 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/75. |
4307538.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4307538.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4307538.cif |
| 1194 | 2010-06-06 | cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory. |
4307538.cif |
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