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Information card for entry 1544799
Preview
| Coordinates | 1544799.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | cis-dioxo(2-(N-(2-oxonapht-1-yl)methylamino)-5-methylphenolato-N,O,O')-(methanol)-molybdenum(VI) |
|---|---|
| Formula | C20 H21 Mo N O6 |
| Calculated formula | C20 H21 Mo N O6 |
| SMILES | [Mo]12([N](c3c(O1)cc(cc3)C)=Cc1c(O2)ccc2ccccc12)(=O)(=O)[OH]C.OC |
| Title of publication | Towards a global greener process: from solvent-less synthesis of molybdenum(vi) ONO Schiff base complexes to catalyzed olefin epoxidation under organic-solvent-free conditions |
| Authors of publication | Cindrić, Marina; Pavlović, Gordana; Katava, Robert; Agustin, Dominique |
| Journal of publication | New J. Chem. |
| Year of publication | 2017 |
| Journal volume | 41 |
| Journal issue | 2 |
| Pages of publication | 594 |
| a | 7.9476 ± 0.0013 Å |
| b | 14.9809 ± 0.0014 Å |
| c | 16.765 ± 0.003 Å |
| α | 90° |
| β | 96.268 ± 0.019° |
| γ | 90° |
| Cell volume | 1984.1 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0841 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.0738 |
| Weighted residual factors for all reflections included in the refinement | 0.0811 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.85 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544799.cif |
| 191701 | 2017-02-04 | cif/ Updating files of 1544795, 1544796, 1544797, 1544798, 1544799 Original log message: Adding full bibliography for 1544795--1544799.cif. |
1544799.cif |
| 189175 | 2016-12-17 | cif/ Adding structures of 1544795, 1544796, 1544797, 1544798, 1544799 via cif-deposit CGI script. |
1544799.cif |
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