Crystallography Open Database

Information card for entry 1513662

Preview

Coordinates	1513662.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H41 Fe N3
Calculated formula	C40 H41 Fe N3
SMILES	C(C1c2cccc3C(CC)=[N](c4c(cccc4C)C)[Fe](=C(c4ccccc4)c4ccccc4)([N]=1c1c(cccc1C)C)[n]23)C
Title of publication	Synthesis, electronic structure and reactivity of bis(imino)pyridine iron carbene complexes: evidence for a carbene radical
Authors of publication	Russell, Sarah K.; Hoyt, Jordan M.; Bart, Suzanne C.; Milsmann, Carsten; Stieber, S. Chantal E.; Semproni, Scott P.; DeBeer, Serena; Chirik, Paul J.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	3
Pages of publication	1168
a	21.344 ± 0.005 Å
b	14.623 ± 0.005 Å
c	23.427 ± 0.005 Å
α	90°
β	116.242 ± 0.005°
γ	90°
Cell volume	6558 ± 3 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	0.0423
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0893
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513662.cif
105101	2014-03-11	cif/ Adding structures of 1513661, 1513662, 1513663 via cif-deposit CGI script.	1513662.cif