Crystallography Open Database

Information card for entry 4118758

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Structure parameters

Formula	C44 H43 Fe N3
Calculated formula	C44 H43 Fe N3
Title of publication	Oxidative Addition of Carbon-Carbon Bonds with a Redox-Active Bis(imino)pyridine Iron Complex
Authors of publication	Jonathan M. Darmon; S. Chantal E. Stieber; Kevin T. Sylvester; Ignacio Fernández; Emil Lobkovsky; Scott P. Semproni; Eckhard Bill; Karl Wieghardt; Serena DeBeer; Paul J. Chirik
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	17125 - 17137
a	23.457 ± 0.005 Å
b	11.424 ± 0.005 Å
c	26.677 ± 0.005 Å
α	90°
β	101.426 ± 0.005°
γ	90°
Cell volume	7007 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.059
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4118758.cif
178958	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/87.	4118758.cif
76316	2013-03-17	cif/ Adding structures of 4118758 via cif-deposit CGI script.	4118758.cif