Crystallography Open Database

Information card for entry 4112135

Preview

Coordinates	4112135.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe(OEP-NH2)(Cl). 0.5CHCl3 0.5Methylcyclopentane
Formula	C39.5 H51.5 Cl2.5 Fe N5
Calculated formula	C39.5 H51.5 Cl2.5 Fe N5
Title of publication	Facile Ring Opening of Iron(III) and Iron(II) Complexes of meso-Amino-octaethylporphyrin by Dioxygen
Authors of publication	Sankar Prasad Rath; Heather Kalish; Lechosław Latos-Grażyński; Marilyn M. Olmstead; Alan L. Balch
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	646 - 654
a	10.638 ± 0.002 Å
b	12.246 ± 0.002 Å
c	14.855 ± 0.003 Å
α	90.151 ± 0.004°
β	96.881 ± 0.004°
γ	97.954 ± 0.004°
Cell volume	1902.4 ± 0.6 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1036
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1551
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4112135.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112135.cif
64497	2012-08-17	cif/ Adding structures of 4112135 via cif-deposit CGI script.	4112135.cif