Crystallography Open Database

Information card for entry 1558648

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Structure parameters

Chemical name	[(FeMe6tren)2(C6H4O2)][B(C6F5)4]2
Formula	C86 H80 B2 F40 Fe2 N8 O4
Calculated formula	C86 H80 B2 F40 Fe2 N8 O4
Title of publication	Semiquinone radical-bridged M2 (M = Fe, Co, Ni) complexes with strong magnetic exchange giving rise to slow magnetic relaxation
Authors of publication	Chakarawet, Khetpakorn; Harris, T. David; Long, Jeffrey R.
Journal of publication	Chemical Science
Year of publication	2020
a	12.088 ± 0.002 Å
b	12.625 ± 0.002 Å
c	16.135 ± 0.003 Å
α	81.857 ± 0.002°
β	89.421 ± 0.003°
γ	77.548 ± 0.002°
Cell volume	2379.7 ± 0.7 Å³
Cell temperature	100 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	0.0685
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1461
Weighted residual factors for all reflections included in the refinement	0.1585
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.7288 Å
Diffraction radiation type	synchrotron
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.	1558648.cif
254451	2020-07-22	cif/ Adding structures of 1558648, 1558649, 1558650, 1558651, 1558652, 1558653 via cif-deposit CGI script.	1558648.cif