Crystallography Open Database

Information card for entry 1552222

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Structure parameters

Chemical name	(3,5-di-tert-butyl-catecholato)-(tris(6-methyl-2-pyridylmethyl)amine)-cobalt(II) hexafluorophosphate toluene solvate
Formula	C42 H52 Co F6 N4 O2 P
Calculated formula	C42 H52 Co F6 N4 O2 P
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	11.57434 ± 0.00004 Å
b	31.75314 ± 0.0001 Å
c	22.05467 ± 0.00007 Å
α	90°
β	94.1148 ± 0.0003°
γ	90°
Cell volume	8084.67 ± 0.05 Å³
Cell temperature	99.99 ± 0.13 K
Ambient diffraction temperature	99.99 ± 0.13 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	0.0438
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1167
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 F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552222.cif
217516	2019-08-14	cif/ Adding structures of 1552215, 1552216, 1552217, 1552218, 1552219, 1552220, 1552221, 1552222 via cif-deposit CGI script.	1552222.cif