Crystallography Open Database

Information card for entry 4118757

Preview

Coordinates	4118757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H61 Fe N3 O
Calculated formula	C49 H61 Fe N3 O
SMILES	O(CC)CC.[Fe]123([N](=C(C)c4[n]1c(ccc4)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)c1ccccc1c1ccccc31
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	13.3363 ± 0.0008 Å
b	17.3169 ± 0.0012 Å
c	19.2559 ± 0.0013 Å
α	90°
β	107.706 ± 0.003°
γ	90°
Cell volume	4236.4 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0842
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1433
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
178958 (current)	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.	4118757.cif
76315	2013-03-17	cif/ Adding structures of 4118757 via cif-deposit CGI script.	4118757.cif