Crystallography Open Database

Information card for entry 1515580

Preview

Coordinates	1515580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H42 Cl4 Fe2 N10 O21
Calculated formula	C50 H34 Cl4 Fe2 N10 O21
SMILES	[OH2][Fe]1234(O[Fe]5678([OH2])[n]9ccccc9c9[n]7c(c7[n]8c(c8[n]6c(c6[n]5cccc6)ccc8)ccc7)ccc9)[n]5ccccc5c5[n]3c(c3[n]4c(c4[n]2c(c2[n]1cccc2)ccc4)ccc3)ccc5.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O
Title of publication	Iron oligopyridine complexes as efficient catalysts for practical oxidation of arenes, alkanes, tertiary amines and N-acyl cyclic amines with Oxone
Authors of publication	Liu, Peng; Liu, Yungen; Wong, Ella Lai-Ming; Xiang, Song; Che, Chi-Ming
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	11
Pages of publication	2187
a	19.005 ± 0.004 Å
b	14.428 ± 0.003 Å
c	20.463 ± 0.004 Å
α	90°
β	101.45 ± 0.02°
γ	90°
Cell volume	5499 ± 2 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 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	0.1054
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1688
Weighted residual factors for all reflections included in the refinement	0.1973
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515580.cif
111871	2014-04-28	cif/ Adding structures of 1515578, 1515579, 1515580 via cif-deposit CGI script.	1515580.cif