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Information card for entry 7113072
Preview
| Coordinates | 7113072.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H52 Cl4 Mo4 N12 O16 |
|---|---|
| Calculated formula | C32 H52 Cl4 Mo4 N12 O16 |
| SMILES | Cc1[n]([nH]c(C)c1)[Mo]1(=O)([n]2[nH]c(cc2C)C)(=[O][Mo]23(=O)([n]4[nH]c(cc4C)C)(OO2)O[Mo]2(=O)([n]4[nH]c(cc4C)C)(O3)(OO2)[O]=[Mo]2(=O)([n]3[nH]c(cc3C)C)([n]3[nH]c(C)cc3C)OO2)OO1.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Olefin epoxidation by hydrogen peroxide catalysed by molybdenum complexes in ionic liquids and structural characterisation of the proposed intermediate dioxoperoxomolybdenum species. |
| Authors of publication | Herbert, Matthew; Alvarez, Eleuterio; Cole-Hamilton, David J; Montilla, Francisco; Galindo, Agustín |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 32 |
| Pages of publication | 5933 - 5935 |
| a | 14.0998 ± 0.0009 Å |
| b | 10.0755 ± 0.0006 Å |
| c | 18.6382 ± 0.0012 Å |
| α | 90° |
| β | 103.831 ± 0.002° |
| γ | 90° |
| Cell volume | 2571 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0354 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0708 |
| Weighted residual factors for all reflections included in the refinement | 0.0735 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7113072.cif |
| 180244 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30. |
7113072.cif |
| 112240 | 2014-04-30 | cif/ Adding structures of 7113072, 7113073 via cif-deposit CGI script. |
7113072.cif |
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Users of the data should acknowledge the original authors of the
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