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Information card for entry 4067425
Preview
| Coordinates | 4067425.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C82 H116 Cl20 Mo8 N8 O24 |
|---|---|
| Calculated formula | C82 H116 Cl20 Mo8 N8 O24 |
| SMILES | O1[Mo]234([O]5[Mo]67([O]8[Mo]9(O[Mo]%10([n]%11ccc(C(C)(C)C)cc%11c%11cc(cc[n]%10%11)C(C)(C)C)(O6)(=O)=O)(=O)(O[Mo]6([n]%10ccc(C(C)(C)C)cc%10c%10cc(cc[n]6%10)C(C)(C)C)(=O)(=O)O[Mo]58([O]39)(=O)O[Mo]31([n]1ccc(C(C)(C)C)cc1c1cc(cc[n]31)C(C)(C)C)(=O)=O)[O]47)(O[Mo]1([n]3ccc(C(C)(C)C)cc3c3cc(cc[n]13)C(C)(C)C)(O2)(=O)=O)=O)=O.C(Cl)Cl.C(Cl)Cl.ClCCl.ClCCl.ClCCl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Investigation of Molybdenum Tetracarbonyl Complexes As Precursors to MoVICatalysts for the Epoxidation of Olefins |
| Authors of publication | Amarante, Tatiana R.; Neves, Patrícia; Coelho, Ana C.; Gago, Sandra; Valente, Anabela A.; Almeida Paz, Filipe A.; Pillinger, Martyn; Gonçalves, Isabel S. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 4 |
| Pages of publication | 883 |
| a | 27.5771 ± 0.0006 Å |
| b | 27.5771 ± 0.0006 Å |
| c | 31.4506 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 23918.1 ± 1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.1724 |
| Residual factor for significantly intense reflections | 0.0865 |
| Weighted residual factors for significantly intense reflections | 0.1833 |
| Weighted residual factors for all reflections included in the refinement | 0.2563 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.135 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4067425.cif |
| 178565 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/74. |
4067425.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067425.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067425.cif |
| 34195 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067425 via cif-deposit CGI script. |
4067425.cif |
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