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Information card for entry 7012978
Preview
| Coordinates | 7012978.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H51 F6 N4 O6 S2 V |
|---|---|
| Calculated formula | C33 H51 F6 N4 O6 S2 V |
| SMILES | [V]123(N(C(=CC(C)=[N]2CC[N]3(CC)CC)C)CC[N]1(CC)CC)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.Cc1ccccc1.Cc1ccccc1 |
| Title of publication | Vanadium complexes incorporating the ?-diketiminato ligand L. Syntheses and structures of LV(OSO2CF3)2 and LVPPh2 |
| Authors of publication | Neculai, Dante; Mirela Neculai, Ana; Roesky, Herbert W.; Herbst-Irmer, Regine; Walfort, Bernhard; Stalke, Dietmar |
| Journal of publication | Dalton Transactions |
| Year of publication | 2003 |
| Journal issue | 14 |
| Pages of publication | 2831 |
| a | 15.329 ± 0.002 Å |
| b | 13.388 ± 0.002 Å |
| c | 19.652 ± 0.003 Å |
| α | 90° |
| β | 97.774 ± 0.003° |
| γ | 90° |
| Cell volume | 3996 ± 1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0723 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.1273 |
| Weighted residual factors for all reflections included in the refinement | 0.1392 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7012978.cif |
| 213973 | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7012978.cif |
| 179833 | 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 7/01/29. |
7012978.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7012978.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7012978.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7012978.cif |
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