Crystallography Open Database

Information card for entry 7030060

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Structure parameters

Formula	C58 H56 B2 F8 Fe N4 P4
Calculated formula	C58 H56 B2 F8 Fe N4 P4
Title of publication	Long range charge transfer in trimetallic mixed-valence iron complexes mediated by redox non-innocent cyanoacetylide ligands.
Authors of publication	Gluyas, Josef B. G.; Boden, Andrew J.; Eaves, Samantha G.; Yu, Herrick; Low, Paul J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	17
Pages of publication	6291 - 6294
a	16.8867 ± 0.0006 Å
b	15.6956 ± 0.0006 Å
c	21.8725 ± 0.0008 Å
α	90°
β	106.957 ± 0.002°
γ	90°
Cell volume	5545.2 ± 0.4 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	7
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	0.0606
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301849 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure.	7030060.cif
180006	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/00.	7030060.cif
111167	2014-04-20	cif/ Adding structures of 7030060 via cif-deposit CGI script.	7030060.cif