Crystallography Open Database

Information card for entry 4116113

Preview

Coordinates	4116113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 Fe N2 O6
Calculated formula	C12 H12 Fe N2 O6
Title of publication	Functional Aspects of Gif-Type Oxidation of Hydrocarbons Mediated by Iron Picolinate H2O2-Dependent Systems: Evidence for the Generation of Carbon- and Oxygen-Centered Radicals
Authors of publication	Salma Kiani; Amy Tapper; Richard J. Staples; Pericles Stavropoulos
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	7503 - 7517
a	5.121 ± 0.003 Å
b	7.587 ± 0.004 Å
c	9.193 ± 0.005 Å
α	75.347 ± 0.009°
β	84.627 ± 0.009°
γ	71.767 ± 0.009°
Cell volume	328.2 ± 0.3 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 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	0.0352
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.183
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178932 (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 4/11/61.	4116113.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116113.cif
70691	2013-01-03	cif/ Adding structures of 4116113 via cif-deposit CGI script.	4116113.cif