Crystallography Open Database

Information card for entry 4114514

Preview

Coordinates	4114514.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(III)OMTPP(1-MeIm)2]Cl
Chemical name	bis{1-methylimidazole}octamethyltetraphenylporphinato Iron(III) chloride
Formula	C61 H58 Cl3 Fe N8
Calculated formula	C60.999 H58 Cl2.998 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	13.8856 ± 0.001 Å
b	10.1279 ± 0.0007 Å
c	18.5327 ± 0.0013 Å
α	90°
β	95.925 ± 0.002°
γ	90°
Cell volume	2592.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	4114514.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114514.cif
67842	2012-10-05	cif/ Adding structures of 4114514 via cif-deposit CGI script.	4114514.cif