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Information card for entry 7056747
Preview
| Coordinates | 7056747.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H13 Br4 N O3 |
|---|---|
| Calculated formula | C13 H13 Br4 N O3 |
| Title of publication | Nucleophile and Base Differentiation of Pyridine in Reaction with Tetrahalocatechols and the Formation of Manganese(III)-Catecholate and Pyridinium-Catecholate Complexes for the in situ Generation of Hydrogen Peroxide from Dioxygen |
| Authors of publication | Bakewell, Nicholas Owen; Thavarajah, Rumintha; Motevalli, Majid; Sheriff, Tippu S. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2017 |
| a | 8.353 ± 0.005 Å |
| b | 14.954 ± 0.008 Å |
| c | 13.404 ± 0.007 Å |
| α | 90° |
| β | 95.134 ± 0.014° |
| γ | 90° |
| Cell volume | 1667.6 ± 1.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.028 |
| Residual factor for significantly intense reflections | 0.022 |
| Weighted residual factors for significantly intense reflections | 0.0486 |
| Weighted residual factors for all reflections included in the refinement | 0.0513 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.922 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7056747.cif |
| 203142 | 2017-11-14 | cif/ Adding structures of 7056745, 7056746, 7056747 via cif-deposit CGI script. |
7056747.cif |
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Users of the data should acknowledge the original authors of the
structural data.