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Information card for entry 7011919
Preview
| Coordinates | 7011919.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H36 N2 Na O12 V2 |
|---|---|
| Calculated formula | C28 H36 N2 Na O12 V2 |
| SMILES | O([V]12([N]([C@H](C(=O)O1)[C@H](CC)C)=Cc1c(O2)cc(OC)cc1)=O)[V]12([N]([C@H](C(=O)O1)[C@H](CC)C)=Cc1c(O2)cc(OC)cc1)=O.O.[Na+] |
| Title of publication | Molecular modelling studies of N-salicylideneamino acidato complexes of oxovanadium(iv). Molecular and crystal structure of a new dinuclear LOVIV‒O‒VVOL mixed valence complex |
| Authors of publication | Costa Pessoa, João; Calhorda, Maria J.; Cavaco, Isabel; Correia, Isabel; Duarte, M. Teresa; Felix, Vitor; Henriques, R.T.; Piedade, Maria F. M.; Tomaz, Isabel |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2002 |
| Journal issue | 23 |
| Pages of publication | 4407 |
| a | 13.518 ± 0.005 Å |
| b | 6.425 ± 0.003 Å |
| c | 18.913 ± 0.003 Å |
| α | 90° |
| β | 106.523 ± 0.002° |
| γ | 90° |
| Cell volume | 1574.8 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0709 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1048 |
| Weighted residual factors for all reflections included in the refinement | 0.1236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7011919.cif |
| 179823 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/19. |
7011919.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7011919.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7011919.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7011919.cif |
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