Crystallography Open Database

Information card for entry 4104542

Preview

Coordinates	4104542.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H41 Fe N4 O2
Calculated formula	C29 H41 Fe N4 O2
SMILES	[Fe]1([N](=C(C)C=C(N1c1c(C(C)C)cccc1C(C)C)C)c1c(C(C)C)cccc1C(C)C)(N=O)N=O
Title of publication	Dinitrosyl Iron Complexes Relevant to Rieske Cluster Nitrosylation
Authors of publication	Zachary J. Tonzetich; Loi H. Do; Stephen J. Lippard
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	7964 - 7965
a	17.131 ± 0.003 Å
b	13.08 ± 0.002 Å
c	13.497 ± 0.002 Å
α	90°
β	107.38 ± 0.002°
γ	90°
Cell volume	2886.2 ± 0.8 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
178791 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/45.	4104542.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104542.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104542.cif
29566	2011-11-03	../uploads/cif-deposit/cod/cif Adding structures of 4104542 via cif-deposit CGI script.	4104542.cif