Crystallography Open Database

Information card for entry 4112573

Preview

Coordinates	4112573.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe(OEPO)(1-Me Imidazole)2
Formula	C44 H53 Fe N8 O
Calculated formula	C44 H53 Fe N8 O
Title of publication	The Effects of Axial Ligands on Electron Distribution and Spin States in Iron Complexes of Octaethyloxophlorin, Intermediates in Heme Degradation
Authors of publication	Sankar Prasad Rath; 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	6379 - 6386
a	9.5027 ± 0.0006 Å
b	10.4786 ± 0.0007 Å
c	10.5971 ± 0.0008 Å
α	98.151 ± 0.006°
β	90.643 ± 0.006°
γ	115.179 ± 0.005°
Cell volume	942.28 ± 0.12 Å³
Cell temperature	129 ± 2 K
Ambient diffraction temperature	129 ± 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	0.057
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178896 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/25.	4112573.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112573.cif
64965	2012-08-30	cif/ Adding structures of 4112573 via cif-deposit CGI script.	4112573.cif