Crystallography Open Database

Information card for entry 4114205

Preview

Coordinates	4114205.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(OEPO)(NO)(pyridine)]~2~^.^pyridine
Formula	C87 H101 Fe2 N13 O4
Calculated formula	C87 H101 Fe2 N13 O4
Title of publication	Reversible Binding of Nitric Oxide and Carbon-Carbon Bond Formation in a Meso-hydroxylated Heme
Authors of publication	Sankar Prasad Rath; Richard Koerner; Marilyn M. Olmstead; Alan L. Balch
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	11798 - 11799
a	10.582 ± 0.002 Å
b	13.246 ± 0.003 Å
c	14.854 ± 0.003 Å
α	102.93 ± 0.004°
β	96.721 ± 0.007°
γ	102.373 ± 0.011°
Cell volume	1952.2 ± 0.7 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	0.1157
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
178913 (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 4/11/42.	4114205.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114205.cif
67490	2012-09-27	cif/ Adding structures of 4114205 via cif-deposit CGI script.	4114205.cif