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Information card for entry 4344993
Preview
| Coordinates | 4344993.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H20 Co F12 N12 P2 |
|---|---|
| Calculated formula | C20 H20 Co F12 N12 P2 |
| SMILES | c1ccn2C3n4ccc[n]4[Co]45([n]12)([n]1cccn1C(n1ccc[n]41)n1ccc[n]51)[n]1cccn31.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Paramagnetic Resonance of Cobalt(II) Trispyrazolylmethanes and Counterion Association. |
| Authors of publication | Marts, Amy R.; Kaine, Joshua C.; Baum, Robert R.; Clayton, Vivien L.; Bennett, Jami R.; Cordonnier, Laura J.; McCarrick, Robert; Hasheminasab, Abed; Crandall, Laura A.; Ziegler, Christopher J.; Tierney, David L. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2017 |
| Journal volume | 56 |
| Journal issue | 1 |
| Pages of publication | 618 - 626 |
| a | 7.9019 ± 0.0007 Å |
| b | 16.7671 ± 0.0014 Å |
| c | 11.0718 ± 0.0009 Å |
| α | 90° |
| β | 94.507 ± 0.003° |
| γ | 90° |
| Cell volume | 1462.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0295 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.0958 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.829 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4344993.cif |
| 191353 | 2017-02-04 | cif/ Updating files of 4344992, 4344993 Original log message: Adding full bibliography for 4344992--4344993.cif. |
4344993.cif |
| 189566 | 2017-01-01 | cif/ Adding structures of 4344992, 4344993 via cif-deposit CGI script. |
4344993.cif |
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