Crystallography Open Database

Information card for entry 4112575

Preview

Coordinates	4112575.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe(OEPO)(2,6-dimethyl phenylisocyanide)2
Formula	C54 H59 Fe N6 O
Calculated formula	C54 H59 Fe N6 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	20.079 ± 0.002 Å
b	21.373 ± 0.002 Å
c	10.5266 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4517.5 ± 0.8 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
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.	4112575.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112575.cif
64967	2012-08-30	cif/ Adding structures of 4112575 via cif-deposit CGI script.	4112575.cif