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Information card for entry 7054669
Preview
| Coordinates | 7054669.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H22 Mo N4 O3 S2 |
|---|---|
| Calculated formula | C22 H22 Mo N4 O3 S2 |
| SMILES | c12ccccc1C(C)=[N]1[Mo]([n]3cn(cc3)CC=C)(O2)(=O)(=O)SC(=N1)SCc1ccccc1 |
| Title of publication | Lewis base controlled supramolecular architectures via non-covalent interactions of dioxomolybdenum(vi) complexes with an ONS donor ligand: DFT calculations and biological study |
| Authors of publication | Biswal, Debanjana; Pramanik, Nikhil Ranjan; Chakrabarti, Syamal; Chakraborty, Nirmalya; Acharya, Krishnendu; Mandal, Sudhanshu Sekhar; Ghosh, Saktiprosad; Drew, Michael G. B.; Mondal, Tapan Kumar; Biswas, Sujan |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 4 |
| Pages of publication | 2778 |
| a | 14.272 ± 0.004 Å |
| b | 11.291 ± 0.003 Å |
| c | 14.874 ± 0.004 Å |
| α | 90° |
| β | 102.868 ± 0.003° |
| γ | 90° |
| Cell volume | 2336.7 ± 1.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1051 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180100 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/46. |
7054669.cif |
| 135066 | 2015-04-06 | cif/ Updating files of 7054666, 7054667, 7054668, 7054669, 7054670, 7054671 Original log message: Adding full bibliography for 7054666--7054671.cif. |
7054669.cif |
| 131624 | 2015-02-10 | cif/ Adding structures of 7054666, 7054667, 7054668, 7054669, 7054670, 7054671 via cif-deposit CGI script. |
7054669.cif |
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Users of the data should acknowledge the original authors of the
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