Crystallography Open Database

Information card for entry 4103199

Preview

Coordinates	4103199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 Fe N4 O3
Calculated formula	C22 H24 Fe N4 O3
SMILES	[Fe](N=O)(C#[O])(N=O)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	A {Fe(NO)3}10 Trinitrosyliron Complex Stabilized by an N-Heterocyclic Carbene and the Cationic and Neutral {Fe(NO)2}9/10 Products of Its NO Release
Authors of publication	Chung-Hung Hsieh; Marcetta Y. Darensbourg
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	14118 - 14125
a	7.61 ± 0.005 Å
b	8.319 ± 0.005 Å
c	19.33 ± 0.012 Å
α	78.557 ± 0.011°
β	87.345 ± 0.01°
γ	69.123 ± 0.01°
Cell volume	1120.3 ± 1.2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0723
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
178777 (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 4/10/31.	4103199.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103199.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103199.cif
26157	2011-09-19	../uploads/cif-deposit/cod/cif Adding structures of 4103199 via cif-deposit CGI script.	4103199.cif