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Information card for entry 1544796
Preview
| Coordinates | 1544796.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | cis-dioxo(2-(N-(salicylidene)amino)-5-methylphenolato-N,O,O')-(methanol)-molybdenum(VI) |
|---|---|
| Formula | C16 H19 Mo N O6 |
| Calculated formula | C16 H19 Mo N O6 |
| SMILES | [Mo]12(=O)(=O)(Oc3cc(ccc3[N]2=Cc2c(O1)cccc2)C)[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 | 8.7538 ± 0.0005 Å |
| b | 10.0269 ± 0.0005 Å |
| c | 10.7193 ± 0.0006 Å |
| α | 97.063 ± 0.004° |
| β | 111.466 ± 0.005° |
| γ | 95.831 ± 0.004° |
| Cell volume | 857.95 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0414 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0574 |
| Weighted residual factors for all reflections included in the refinement | 0.0593 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.924 |
| 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. |
1544796.cif |
| 191701 | 2017-02-04 | cif/ Updating files of 1544795, 1544796, 1544797, 1544798, 1544799 Original log message: Adding full bibliography for 1544795--1544799.cif. |
1544796.cif |
| 189175 | 2016-12-17 | cif/ Adding structures of 1544795, 1544796, 1544797, 1544798, 1544799 via cif-deposit CGI script. |
1544796.cif |
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