Crystallography Open Database

Information card for entry 4116578

Preview

Coordinates	4116578.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(NO)(TC-5,5)] (3)
Formula	C24 H30 Fe N5 O
Calculated formula	C24 H30 Fe N5 O
SMILES	[Fe]123([N]4=C5C=CC=CC=C5N1CCCCC[N]2=C1C=CC=CC=C1N3CCCCC4)N=O
Title of publication	NO Disproportionation Reactivity of Fe Tropocoronand Complexes
Authors of publication	Katherine J. Franz; Stephen J. Lippard
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	10504 - 10512
a	9.21 ± 0.003 Å
b	10.096 ± 0.005 Å
c	23.334 ± 0.008 Å
α	90°
β	94.58 ± 0.03°
γ	90°
Cell volume	2162.8 ± 1.5 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 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	0.1082
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1768
Weighted residual factors for all reflections included in the refinement	0.1925
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
178936 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/65.	4116578.cif
72704	2013-01-26	cif/ Adding structures of 4116578 via cif-deposit CGI script.	4116578.cif