Crystallography Open Database

Information card for entry 4114508

Preview

Coordinates	4114508.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis{1-methylimidazole}octaethyltetraphenylporphinato Iron(III) chloride
Formula	C76 H86 Cl7 Fe N8
Calculated formula	C76 H86 Cl7 Fe N8
SMILES	[Fe]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4c(c5CC)CC)c1ccccc1)c(c2CC)CC)c1ccccc1)c(c3CC)CC)c1ccccc1)c(c6CC)CC)c1ccccc1)([n]1cn(cc1)C)[n]1cn(cc1)C.[Cl-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C1CCCCC1
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	12.8602 ± 0.0015 Å
b	22.101 ± 0.003 Å
c	13.791 ± 0.0016 Å
α	90°
β	107.936 ± 0.002°
γ	90°
Cell volume	3729.2 ± 0.8 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0754
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1338
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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.	4114508.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114508.cif
67836	2012-10-05	cif/ Adding structures of 4114508 via cif-deposit CGI script.	4114508.cif