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Information card for entry 1514846
Preview
| Coordinates | 1514846.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H30 N2 O12 S5 V |
|---|---|
| Calculated formula | C10 H30 N2 O12 S5 V |
| SMILES | CS(=[O][V]([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)=O)C.[O-]N(=O)=O.[O-]N(=O)=O |
| Title of publication | Oxidation-driven self-assembly gives access to high-nuclearity molecular copper vanadium oxide clusters |
| Authors of publication | Forster, Johannes; Rösner, Benedikt; Fink, Rainer H.; Nye, Leanne C.; Ivanovic-Burmazovic, Ivana; Kastner, Katharina; Tucher, Johannes; Streb, Carsten |
| Journal of publication | Chemical Science |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 1 |
| Pages of publication | 418 |
| a | 9.4145 ± 0.0019 Å |
| b | 11.119 ± 0.002 Å |
| c | 13.183 ± 0.002 Å |
| α | 67.27 ± 0.03° |
| β | 77.71 ± 0.02° |
| γ | 89.25 ± 0.03° |
| Cell volume | 1240 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0318 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0701 |
| Weighted residual factors for all reflections included in the refinement | 0.0721 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.144 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514846.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514846.cif |
| 110284 | 2014-04-18 | cif/ Adding structures of 1514845, 1514846 via cif-deposit CGI script. |
1514846.cif |
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Users of the data should acknowledge the original authors of the
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