Crystallography Open Database

Information card for entry 4111008

Preview

Coordinates	4111008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H53 Fe N5
Calculated formula	C40 H53 Fe N5
SMILES	[Fe]12([N](=C(c3[n]1c(C(=[N]2c1c(cccc1C(C)C)C(C)C)C)ccc3)C)c1c(cccc1C(C)C)C(C)C)[n]1ccc(N(C)C)cc1
Title of publication	Electronic Structure of Bis(imino)pyridine Iron Dichloride, Monochloride, and Neutral Ligand Complexes: A Combined Structural, Spectroscopic, and Computational Study
Authors of publication	Suzanne C. Bart; Krzysztof Chłopek; Eckhard Bill; Marco W. Bouwkamp; Emil Lobkovsky; Frank Neese; Karl Wieghardt; Paul J. Chirik
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	13901 - 13912
a	11.7778 ± 0.0009 Å
b	17.6175 ± 0.0014 Å
c	17.5886 ± 0.0014 Å
α	90°
β	94.791 ± 0.003°
γ	90°
Cell volume	3636.8 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0783
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
178881 (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 4/11/10.	4111008.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111008.cif
60531	2012-06-15	cif/ Adding structures of 4111008 via cif-deposit CGI script.	4111008.cif