Crystallography Open Database

Information card for entry 4113660

Preview

Coordinates	4113660.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe(OEP-NH2)degradation product
Formula	C38 H49 Fe N5 O3
Calculated formula	C38 H49 Fe N5 O3
Title of publication	Heme Cleavage with Remarkable Ease: Paramagnetic Intermediates Formed by Aerobic Oxidation of a Meso-Amino-Substituted Iron Porphyrin
Authors of publication	Heather Kalish; Hon Man Lee; Marilyn M. Olmstead; Lechosław Latos-Grażyński; Sankar Prasad Rath; Alan L. Balch
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	4674 - 4675
a	13.2609 ± 0.0011 Å
b	13.7486 ± 0.001 Å
c	22.1473 ± 0.0018 Å
α	105.949 ± 0.002°
β	94.927 ± 0.003°
γ	108.663 ± 0.004°
Cell volume	3610.7 ± 0.5 Å³
Cell temperature	91 ± 2 K
Ambient diffraction temperature	91 ± 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	0.1134
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1519
Weighted residual factors for all reflections included in the refinement	0.1838
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
178907 (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 4/11/36.	4113660.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113660.cif
66926	2012-09-17	cif/ Adding structures of 4113660 via cif-deposit CGI script.	4113660.cif