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Information card for entry 4500903
Preview
| Coordinates | 4500903.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 1-{2-[(2-Hydroxy-4-methoxy-benzylidene)-hydrazono]-4-methyl-3-phenyl- -2,3-dihydro-thiazol-5-yl}-ethanone |
|---|---|
| Formula | C20 H19 N3 O3 S |
| Calculated formula | C20 H19 N3 O3 S |
| SMILES | C1(N(c2ccccc2)C(=C(C(=O)C)S1)C)=NN=Cc1c(cc(cc1)OC)O |
| Title of publication | Conformational Diversity of Thiosemicarbazonatovanadium(V) Complexes in the Solid State: From Polymorphism to Isostructurality |
| Authors of publication | Rubčić, Mirta; Milić, Dalibor; Pavlović, Gordana; Cindrić, Marina |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 12 |
| Pages of publication | 5227 |
| a | 9.528 ± 0.0004 Å |
| b | 10.0721 ± 0.0004 Å |
| c | 10.5449 ± 0.0003 Å |
| α | 95.344 ± 0.003° |
| β | 110.811 ± 0.004° |
| γ | 95.371 ± 0.004° |
| Cell volume | 933.06 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0922 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.1393 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4500903.cif |
| 201982 | 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. |
4500903.cif |
| 179540 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/09. |
4500903.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500903.cif |
| 34676 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500898, 4500899, 4500900, 4500901, 4500902, 4500903 via cif-deposit CGI script. |
4500903.cif |
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Users of the data should acknowledge the original authors of the
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