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Information card for entry 7058953
Preview
| Coordinates | 7058953.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H14 Br N2 O3 V |
|---|---|
| Calculated formula | C11 H14 Br N2 O3 V |
| Title of publication | DFT study on the redox behavior of two dioxovanadium(V) complexes with N2O donor Schiff base ligands and their use in catalytic oxidation of ortho-aminophenol |
| Authors of publication | Chattopadhyay, Shouvik; Thakur, Snehasish; Banerjee, Snehasis; Das, Saurabh |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2019 |
| Journal volume | 43 |
| Journal issue | 47 |
| Pages of publication | 18747 - 18759 |
| a | 6.7006 ± 0.0003 Å |
| b | 11.7699 ± 0.0006 Å |
| c | 16.5401 ± 0.0009 Å |
| α | 90° |
| β | 98.969 ± 0.003° |
| γ | 90° |
| Cell volume | 1288.49 ± 0.11 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 | 0.097 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.1209 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7058953.cif |
| 301442 | 2025-08-04 | Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
7058953.cif |
| 220528 | 2019-10-30 | cif/ Adding structures of 7058952, 7058953 via cif-deposit CGI script. |
7058953.cif |
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Users of the data should acknowledge the original authors of the
structural data.