Crystallography Open Database

Information card for entry 7217720

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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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7217720.cif
180508	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