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Information card for entry 4500898
Preview
| Coordinates | 4500898.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | methoxo-(4-methoxysalicylaldehyde-4-phenylthiosemicarbazonato(2-))- oxo-vanadium(V) |
|---|---|
| Formula | C16 H16 N3 O4 S V |
| Calculated formula | C16 H16 N3 O4 S V |
| SMILES | [V]12(SC(Nc3ccccc3)=N[N]2=Cc2c(O1)cc(OC)cc2)(=O)OC |
| 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 | 12.2897 ± 0.0005 Å |
| b | 10.3757 ± 0.0004 Å |
| c | 16.3811 ± 0.0009 Å |
| α | 90° |
| β | 125.598 ± 0.003° |
| γ | 90° |
| Cell volume | 1698.47 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0694 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0757 |
| Weighted residual factors for all reflections included in the refinement | 0.0812 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.886 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179539 (current) | 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 4/50/08. |
4500898.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500898.cif |
| 34676 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500898, 4500899, 4500900, 4500901, 4500902, 4500903 via cif-deposit CGI script. |
4500898.cif |
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Users of the data should acknowledge the original authors of the
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