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Information card for entry 4342858
Preview
| Coordinates | 4342858.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H48 Mo N6 O4 |
|---|---|
| Calculated formula | C38 H48 Mo N6 O4 |
| SMILES | [Mo]1234(Oc5c([N]1=Nc1[n]2cccc1)cc(C(C)(C)C)cc5C(C)(C)C)(Oc1c(cc(cc1[N]4=Nc1[n]3cccc1)C(C)(C)C)C(C)(C)C)(=O)=O |
| Title of publication | Octacoordinated Dioxo-Molybdenum Complex via Formal Oxidative Addition of Molecular Oxygen. Studies of Chemical Reactions Between M(CO)6 (M = Cr, Mo) and 2,4-Di-tert-butyl-6-(pyridin-2-ylazo)-phenol. |
| Authors of publication | Chatterjee, Ipsita; Saha Chowdhury, Nabanita; Ghosh, Pradip; Goswami, Sreebrata |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 11 |
| Pages of publication | 5257 - 5265 |
| a | 10.8445 ± 0.0008 Å |
| b | 13.501 ± 0.001 Å |
| c | 25.2225 ± 0.0018 Å |
| α | 90° |
| β | 95.156 ± 0.002° |
| γ | 90° |
| Cell volume | 3677.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0567 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0759 |
| Weighted residual factors for all reflections included in the refinement | 0.0832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
4342858.cif |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
4342858.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4342858.cif |
| 138169 | 2015-06-05 | cif/ Updating files of 4342858, 4342859, 4342860 Original log message: Adding full bibliography for 4342858--4342860.cif. |
4342858.cif |
| 136609 | 2015-05-16 | cif/ Adding structures of 4342858, 4342859, 4342860 via cif-deposit CGI script. |
4342858.cif |
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Users of the data should acknowledge the original authors of the
structural data.