Crystallography Open Database

Information card for entry 7217720

Preview

Coordinates	7217720.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 Fe N3 O6
Calculated formula	C21 H18 Fe N3 O6
SMILES	[Fe]123(OC(=O)c4[n]1c(ccc4)C)(OC(=O)c1[n]2c(ccc1)C)OC(=O)c1[n]3c(ccc1)C
Title of publication	Chemoselective Hydrogen Peroxide Oxidation of Allylic and Benzylic Alcohols under Mild Reaction Conditions Catalyzed by Simple Iron-picolinate Complexes
Authors of publication	Tanaka, Shinji; Kon, Yoshihiro; Nakashima, Takuya; Sato, Kazuhiko
Journal of publication	RSC Advances
Year of publication	2014
a	31.2431 ± 0.0016 Å
b	8.2932 ± 0.0004 Å
c	15.2316 ± 0.0008 Å
α	90°
β	92.759 ± 0.001°
γ	90°
Cell volume	3942 ± 0.3 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180508 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/77.	7217720.cif
121910	2014-08-13	cif/ Adding structures of 7217720 via cif-deposit CGI script.	7217720.cif