Crystallography Open Database

Information card for entry 1515578

Preview

Coordinates	1515578.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H46 Cl4 Fe2 N13 O17.5
Calculated formula	C62 H40 Cl4 Fe2 N13 O17.5
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	24.217 ± 0.003 Å
b	24.217 ± 0.003 Å
c	44.518 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	26108 ± 7 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 2 K
Number of distinct elements	6
Space group number	142
Hermann-Mauguin space group symbol	I 41/a c d :2
Hall space group symbol	-I 4bd 2c
Residual factor for all reflections	0.1108
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1672
Weighted residual factors for all reflections included in the refinement	0.1925
Goodness-of-fit parameter for all reflections included in the refinement	0.909
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.	1515578.cif
111871	2014-04-28	cif/ Adding structures of 1515578, 1515579, 1515580 via cif-deposit CGI script.	1515578.cif