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Information card for entry 4103775
Preview
| Coordinates | 4103775.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H36 N8 O9 V2 |
|---|---|
| Calculated formula | C44 H36 N8 O9 V2 |
| SMILES | C1(=O)c2cccc3[n]2[V]([n]2ccccc2)(OC3=O)(O1)(O[V]12([n]3c(C(=O)O1)cccc3C(=O)O2)([n]1ccccc1)[n]1ccccc1)[n]1ccccc1.n1ccccc1.n1ccccc1 |
| Title of publication | Aerobic Oxidation of Pinacol by Vanadium(V) Dipicolinate Complexes: Evidence for Reduction to Vanadium(III) |
| Authors of publication | Susan K. Hanson; R. Tom Baker; John C. Gordon; Brian L. Scott; Andrew D. Sutton; David L. Thorn |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 428 - 429 |
| a | 28.459 ± 0.005 Å |
| b | 8.6208 ± 0.0015 Å |
| c | 19.834 ± 0.003 Å |
| α | 90° |
| β | 121.545 ± 0.002° |
| γ | 90° |
| Cell volume | 4147 ± 1.2 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1025 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1152 |
| Weighted residual factors for all reflections included in the refinement | 0.1319 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.767 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4103775.cif |
| 178783 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/37. |
4103775.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103775.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103775.cif |
| 28244 | 2011-10-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4103775 via cif-deposit CGI script. |
4103775.cif |
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Users of the data should acknowledge the original authors of the
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