Crystallography Open Database

Information card for entry 4325438

Preview

Coordinates	4325438.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 F12 Fe O P2 n6
Calculated formula	C22 H32 F12 Fe N6 O P2
SMILES	[Fe]123([N]4=C(C(=[N]1CCC[N]2=C(C(=[N]3CCC4)C)C)C)C)([N](=O)c1ccccc1)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Redox noninnocence of Nitrosoarene Ligands in Transition Metal Complexes
Authors of publication	Neil C. Tomson; Liezel A. Labios; Thomas Weyhermüller; Joshua S. Figueroa; Karl Wieghardt
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	5763 - 5776
a	18.192 ± 0.002 Å
b	11.7757 ± 0.0015 Å
c	14.38 ± 0.002 Å
α	90°
β	107.262 ± 0.002°
γ	90°
Cell volume	2941.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0571
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4325438.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325438.cif
44508	2012-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4325438 via cif-deposit CGI script.	4325438.cif