Crystallography Open Database

Information card for entry 4111007

Preview

Coordinates	4111007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H43 Fe N3 O2
Calculated formula	C35 H43 Fe N3 O2
SMILES	[Fe]12([N](=C(C)c3[n]1c(ccc3)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)(C#[O])C#[O]
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	8.556 ± 0.0007 Å
b	8.8969 ± 0.0008 Å
c	22.528 ± 0.002 Å
α	86.487 ± 0.003°
β	84.879 ± 0.003°
γ	69.785 ± 0.003°
Cell volume	1602 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4111007.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111007.cif
60530	2012-06-15	cif/ Adding structures of 4111007 via cif-deposit CGI script.	4111007.cif