Crystallography Open Database

Information card for entry 4339850

Preview

Coordinates	4339850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H67 Fe N3 P2
Calculated formula	C43 H67 Fe N3 P2
SMILES	[Fe]123([P](CC[P]1(CC)CC)(CC)CC)[N](=C(C)c1[n]2c(ccc1)C(=[N]3c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Neutral-ligand complexes of bis(imino)pyridine iron: synthesis, structure, and spectroscopy.
Authors of publication	Bart, Suzanne C.; Lobkovsky, Emil; Bill, Eckhard; Wieghardt, Karl; Chirik, Paul J.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	17
Pages of publication	7055 - 7063
a	16.0106 ± 0.0012 Å
b	19.5188 ± 0.0018 Å
c	25.744 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	8045.2 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
179501 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/98.	4339850.cif
117576	2014-06-15	cif/ Adding structures of 4339850 via cif-deposit CGI script.	4339850.cif