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Information card for entry 1552218
Preview
Coordinates | 1552218.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (tropolonato)-(tris(6-methyl-2-pyridylmethyl)amine)-cobalt(II) hexafluorophosphate toluene solvate |
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Formula | C38.5 H41 Co F6 N4 O2 P |
Calculated formula | C38.5 H41 Co F6 N4 O2 P |
SMILES | C12C(C=CC=CC=1)=[O][Co]13([N](Cc4[n]1c(ccc4)C)(Cc1[n]3c(ccc1)C)Cc1nc(ccc1)C)O2.Cc1ccccc1.Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-] |
Title of publication | Single-ion anisotropy and exchange coupling in cobalt(ii)-radical complexes: insights from magnetic and ab initio studies |
Authors of publication | Gransbury, Gemma K.; Boulon, Marie-Emmanuelle; Mole, Richard A.; Gable, Robert W.; Moubaraki, Boujemaa; Murray, Keith S.; Sorace, Lorenzo; Soncini, Alessandro; Boskovic, Colette |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 15.4478 ± 0.0004 Å |
b | 13.2858 ± 0.0003 Å |
c | 18.489 ± 0.0005 Å |
α | 90° |
β | 103.839 ± 0.003° |
γ | 90° |
Cell volume | 3684.46 ± 0.17 Å3 |
Cell temperature | 130.01 ± 0.1 K |
Ambient diffraction temperature | 130.01 ± 0.1 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0568 |
Residual factor for significantly intense reflections | 0.0472 |
Weighted residual factors for significantly intense reflections | 0.1202 |
Weighted residual factors for all reflections included in the refinement | 0.127 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1552218.html
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