Crystallography Open Database

Information card for entry 1515579

Preview

Coordinates	1515579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H53.25 Cl4 Fe2 N17.5 O18
Calculated formula	C77 H46 Cl4 Fe2 N17.5 O18
SMILES	[Fe]12345[n]6ccccc6c6[n]1c(ccc6)c1[n]2c(ccc1)c1nc(ccc1)c1[n]2[Fe]678([n]9c(c2ccc1)cccc9c1[n]6cccc1)[n]1c(c2nc(c6[n]5c(c5[n]4c(c4[n]3cccc4)ccc5)ccc6)ccc2)cccc1c1[n]7c(ccc1)c1[n]8cccc1.N#CC.N#CC.N#CC.N#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=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	28.005 ± 0.006 Å
b	23.913 ± 0.005 Å
c	25.973 ± 0.005 Å
α	90°
β	115.78 ± 0.03°
γ	90°
Cell volume	15663 ± 7 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2768
Residual factor for significantly intense reflections	0.1013
Weighted residual factors for significantly intense reflections	0.2199
Weighted residual factors for all reflections included in the refinement	0.29
Goodness-of-fit parameter for all reflections included in the refinement	0.808
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515579.cif
111871	2014-04-28	cif/ Adding structures of 1515578, 1515579, 1515580 via cif-deposit CGI script.	1515579.cif