Crystallography Open Database

Information card for entry 4116110

Preview

Coordinates	4116110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 Cl Fe N4 O2
Calculated formula	C21 H19 Cl Fe N4 O2
SMILES	[Fe]1(Cl)(OC(=O)c2[n]1cccc2)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1
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	9.0244 ± 0.0006 Å
b	13.3106 ± 0.0009 Å
c	17.907 ± 0.001 Å
α	90°
β	102.505 ± 0.001°
γ	90°
Cell volume	2100 ± 0.2 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0508
Weighted residual factors for all reflections included in the refinement	0.0528
Goodness-of-fit parameter for all reflections included in the refinement	1.177
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
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.	4116110.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116110.cif
70688	2013-01-03	cif/ Adding structures of 4116110 via cif-deposit CGI script.	4116110.cif