Crystallography Open Database

Information card for entry 4114512

Preview

Coordinates	4114512.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[FeOMTPP(2-MeHIm)2]Cl
Chemical name	bis{2-methylimidazole}octamethyltetraphenylporphyrinato Iron(III) chloride
Formula	C68 H70 Cl7 Fe N8
Calculated formula	C67.996 H70 Cl7 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	14.078 ± 0.0014 Å
b	26.71 ± 0.003 Å
c	17.2488 ± 0.0018 Å
α	90°
β	96.765 ± 0.002°
γ	90°
Cell volume	6440.8 ± 1.2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1997
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.1558
Weighted residual factors for all reflections included in the refinement	0.1895
Goodness-of-fit parameter for all reflections included in the refinement	0.93
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.	4114512.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114512.cif
67840	2012-10-05	cif/ Adding structures of 4114512 via cif-deposit CGI script.	4114512.cif