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Information card for entry 1563755
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| Coordinates | 1563755.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | diiron(II) helicate of ditopic thiazole-triazole ligand |
|---|---|
| Chemical name | Iron(II) helicate of 1,3-Bis(4-isobutyl-5-(thiazol-4-yl)-4H-1,2,4-triazol-3-yl)benzene |
| Formula | C72 H74 B4 F16 Fe2 N24 S6 |
| Calculated formula | C72 H74 B4 F16 Fe2 N24 S6 |
| Title of publication | Correlations between ligand field ΔO, spin crossover T1/2 and redox potential Epa in a family of five dinuclear helicates |
| Authors of publication | Singh, Sandhya; Brooker, Sally |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 13.1754 ± 0.0004 Å |
| b | 25.7678 ± 0.0007 Å |
| c | 29.1091 ± 0.0009 Å |
| α | 90° |
| β | 94.743 ± 0.003° |
| γ | 90° |
| Cell volume | 9848.7 ± 0.5 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0953 |
| Residual factor for significantly intense reflections | 0.0914 |
| Weighted residual factors for significantly intense reflections | 0.2552 |
| Weighted residual factors for all reflections included in the refinement | 0.2612 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266758 (current) | 2021-06-29 | cif/ Adding structures of 1563751, 1563752, 1563753, 1563754, 1563755, 1563756, 1563757, 1563758, 1563759 via cif-deposit CGI script. |
1563755.cif |
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Users of the data should acknowledge the original authors of the
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