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Information card for entry 4328477
Preview
| Coordinates | 4328477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | aa ? |
|---|---|
| Formula | C89 H89 N O15 P6 V3 |
| Calculated formula | C89 H89 N O15 P6 V3 |
| SMILES | [V]1234(O[V]5(=O)([O]=P(O1)(Cc1ccccc1)Cc1ccccc1)(OP(=[O]2)(Cc1ccccc1)Cc1ccccc1)[O]=P(O[V](=O)([O]=P(O5)(Cc1ccccc1)Cc1ccccc1)(OP(=[O]3)(Cc1ccccc1)Cc1ccccc1)[O]=P(O4)(Cc1ccccc1)Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)[n]1ccccc1 |
| Title of publication | Syntheses, X-ray Structural Characterizations, and Thermal Stabilities of Two Nonclassical Trinuclear Vanadium(IV) Complexes, (V3(μ3-O)O2)(μ2-O2P(CH2C6H5)2)6(H2O) and (V3(μ3-O)O2)(μ2-O2P(CH2C6H5)2)6(py), and Polymeric Complexes of Stoichiometry (VO(O2PR2)2)∞, R2 = Ph2 and o-(CH2)2(C6H4) |
| Authors of publication | John S. Maass; Zhichao Chen; Matthias Zeller; Floriana Tuna; Richard E. P. Winpenny; Rudy L. Luck |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 2766 - 2776 |
| a | 13.248 ± 0.002 Å |
| b | 13.779 ± 0.002 Å |
| c | 14.05 ± 0.001 Å |
| α | 108.3 ± 0.01° |
| β | 103.97 ± 0.01° |
| γ | 110.889 ± 0.002° |
| Cell volume | 2086.7 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0617 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4328477.cif |
| 179387 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/84. |
4328477.cif |
| 77455 | 2013-03-28 | cif/ Adding structures of 4328477 via cif-deposit CGI script. |
4328477.cif |
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Users of the data should acknowledge the original authors of the
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