Crystallography Open Database

Information card for entry 4114510

Preview

Coordinates	4114510.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe(III)OETPP
Chemical name	bis{4-(N,N-dymethyl)aminopyridine}octamethyltetraphenylporphinato Iron(III) chloride
Formula	C70 H72 Cl9 Fe N8
Calculated formula	C70 H72 Cl9 Fe N8
Title of publication	Low-Spin Ferriheme Models of the Cytochromes: Correlation of Molecular Structure with EPR Spectral Type
Authors of publication	Liliya A. Yatsunyk; Michael D. Carducci; F. Ann Walker
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	15986 - 16005
a	21.766 ± 0.005 Å
b	22.069 ± 0.005 Å
c	17.816 ± 0.004 Å
α	90°
β	127.096 ± 0.003°
γ	90°
Cell volume	6826 ± 3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0725
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1404
Weighted residual factors for all reflections included in the refinement	0.1606
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4114510.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114510.cif
67838	2012-10-05	cif/ Adding structures of 4114510 via cif-deposit CGI script.	4114510.cif