Crystallography Open Database

Information card for entry 4324762

Preview

Coordinates	4324762.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H49 Fe N5
Calculated formula	C38 H49 Fe N5
SMILES	[Fe]12([N](=Cc3[n]1c(C=[N]2c1c(cccc1C(C)C)C(C)C)ccc3)c1c(cccc1C(C)C)C(C)C)[n]1ccc(N(C)C)cc1
Title of publication	Synthesis, Electronic Structure, and Catalytic Activity of Reduced Bis(aldimino)pyridine Iron Compounds: Experimental Evidence for Ligand Participation
Authors of publication	Sarah K. Russell; Carsten Milsmann; Emil Lobkovsky; Thomas Weyhermüller; Paul J. Chirik
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	3159 - 3169
a	15.7617 ± 0.0004 Å
b	11.4631 ± 0.0003 Å
c	19.3934 ± 0.0005 Å
α	90°
β	91.829 ± 0.001°
γ	90°
Cell volume	3502.17 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0764
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179350 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/47.	4324762.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324762.cif
43213	2012-03-14	../uploads/cif-deposit/cod/cif Adding structures of 4324762 via cif-deposit CGI script.	4324762.cif