Crystallography Open Database

Information card for entry 4339848

Preview

Coordinates	4339848.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H61 Fe N5
Calculated formula	C43 H61 Fe N5
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#[N]C(C)(C)C)C#[N]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	11.4081 ± 0.0007 Å
b	14.9988 ± 0.0008 Å
c	23.7741 ± 0.0013 Å
α	90°
β	93.337 ± 0.002°
γ	90°
Cell volume	4061 ± 0.4 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	0.0526
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	4339848.cif
117574	2014-06-15	cif/ Adding structures of 4339848 via cif-deposit CGI script.	4339848.cif