Crystallography Open Database

Information card for entry 4348652

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Structure parameters

Common name	LFe2
Formula	C39 H60 Fe2 N4 P3
Calculated formula	C39 H60 Fe2 N4 P3
SMILES	C1N2[Fe]345[Fe]6([P]1(C(C)C)C(C)C)[P](CN4c1c(cccc1)[N]3(c1ccccc21)c1ccccc1N5C[P]6(C(C)C)C(C)C)(C(C)C)C(C)C
Title of publication	Redox Pairs of Diiron and Iron-Cobalt Complexes with High-Spin Ground States.
Authors of publication	Miller, Deanna L.; Siedschlag, Randall B.; Clouston, Laura J.; Young, Jr, Victor G; Chen, Yu-Sheng; Bill, Eckhard; Gagliardi, Laura; Lu, Connie C.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	19
Pages of publication	9725 - 9735
a	15.8611 ± 0.0016 Å
b	15.8611 ± 0.0016 Å
c	11.7814 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	2566.8 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	150
Hermann-Mauguin space group symbol	P 3 2 1
Hall space group symbol	P 3 2"
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0704
Goodness-of-fit parameter for all reflections included in the refinement	0.774
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
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.	4348652.cif
233228	2019-11-23	cif/ Adding structures of 4348650, 4348651, 4348652, 4348653, 4348654, 4348655 via cif-deposit CGI script.	4348652.cif