Crystallography Open Database

Information card for entry 4114513

Preview

Coordinates	4114513.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	C63 H62 Cl7 Fe N8
Calculated formula	C63 H62 Cl7 Fe N8
SMILES	[Fe]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4c(c5C)C)c1ccccc1)c(c2C)C)c1ccccc1)c(c3C)C)c1ccccc1)c(c6C)C)c1ccccc1)([n]1c([nH]cc1)C)[n]1c([nH]cc1)C.[Cl-].ClCCl.ClCCl.ClCCl
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	13.8 ± 0.006 Å
b	15.151 ± 0.007 Å
c	16.566 ± 0.008 Å
α	66.513 ± 0.014°
β	71.841 ± 0.013°
γ	88.719 ± 0.012°
Cell volume	2998 ± 2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.1555
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.1621
Weighted residual factors for all reflections included in the refinement	0.1897
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4114513.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114513.cif
67841	2012-10-05	cif/ Adding structures of 4114513 via cif-deposit CGI script.	4114513.cif