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Information card for entry 4507113
Preview
| Coordinates | 4507113.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | EH-4-90-1 pyrazole, 3,5-Cl2-PhCOOH |
|---|---|
| Formula | C17 H12 Cl4 N2 O4 |
| Calculated formula | C17 H12 Cl4 N2 O4 |
| SMILES | Clc1c(C(=O)[O-])c(Cl)ccc1.Clc1c(C(=O)O)c(Cl)ccc1.[nH]1[nH+]ccc1 |
| Title of publication | Modulating Supramolecular Reactivity Using Covalent “Switches” on a Pyrazole Platform |
| Authors of publication | Aakeröy, Christer B.; Hurley, Evan P.; Desper, John |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 11 |
| Pages of publication | 5806 |
| a | 7.7111 ± 0.0012 Å |
| b | 9.6247 ± 0.0014 Å |
| c | 14.275 ± 0.002 Å |
| α | 73.355 ± 0.008° |
| β | 89.353 ± 0.009° |
| γ | 68.778 ± 0.007° |
| Cell volume | 941.1 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1192 |
| Residual factor for significantly intense reflections | 0.0861 |
| Weighted residual factors for significantly intense reflections | 0.2058 |
| Weighted residual factors for all reflections included in the refinement | 0.2302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.374 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507113.cif |
| 179607 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/71. |
4507113.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507113.cif |
| 71965 | 2013-01-21 | cif/ Adding structures of 4507105, 4507106, 4507107, 4507108, 4507109, 4507110, 4507111, 4507112, 4507113, 4507114, 4507115 via cif-deposit CGI script. |
4507113.cif |
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Users of the data should acknowledge the original authors of the
structural data.