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Information card for entry 7128152
Preview
| Coordinates | 7128152.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | [Zn(hydrotris(5,3-Methylphenylpyrazolyl)borate)(5-fluoropicolinic acid)] |
|---|---|
| Formula | C36 H31 B F N7 O2 Zn |
| Calculated formula | C36 H31 B F N7 O2 Zn |
| SMILES | [BH]12n3c(C)cc([n]3[Zn]3(OC(=O)c4[n]3cc(F)cc4)([n]3n1c(C)cc3c1ccccc1)[n]1n2c(C)cc1c1ccccc1)c1ccccc1 |
| Title of publication | <sup>19</sup>F-Tagged metal binding pharmacophores for NMR screening of metalloenzymes. |
| Authors of publication | Prosser, Kathleen E.; Kohlbrand, Alysia J.; Seo, Hyeonglim; Kalaj, Mark; Cohen, Seth M. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 40 |
| Pages of publication | 4934 - 4937 |
| a | 11.6354 ± 0.0009 Å |
| b | 11.6529 ± 0.0009 Å |
| c | 11.9411 ± 0.0009 Å |
| α | 87.746 ± 0.002° |
| β | 83.905 ± 0.001° |
| γ | 89.123 ± 0.001° |
| Cell volume | 1608.5 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0777 |
| Weighted residual factors for all reflections included in the refinement | 0.083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7128152.cif |
| 265882 | 2021-06-05 | cif/ Updating files of 7128152, 7128153, 7128154 Original log message: Adding full bibliography for 7128152--7128154.cif. |
7128152.cif |
| 263989 | 2021-04-09 | cif/ Adding structures of 7128152, 7128153, 7128154 via cif-deposit CGI script. |
7128152.cif |
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