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Information card for entry 7056746
Preview
| Coordinates | 7056746.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H7 Cl4 N O2 |
|---|---|
| Calculated formula | C11 H7 Cl4 N O2 |
| SMILES | c1cccc[nH+]1.c1(c(c(c(c(c1Cl)Cl)Cl)Cl)O)[O-] |
| 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 | 17.155 ± 0.018 Å |
| b | 8.049 ± 0.005 Å |
| c | 18.643 ± 0.011 Å |
| α | 90° |
| β | 92.815 ± 0.009° |
| γ | 90° |
| Cell volume | 2571 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0777 |
| Weighted residual factors for all reflections included in the refinement | 0.0846 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
7056746.cif |
| 203142 | 2017-11-14 | cif/ Adding structures of 7056745, 7056746, 7056747 via cif-deposit CGI script. |
7056746.cif |
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Users of the data should acknowledge the original authors of the
structural data.