Crystallography Open Database

Information card for entry 2238657

Preview

Coordinates	2238657.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(2,3,5,6-Tetrafluorophenolato)[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato]iron(III) cyclohexane monosolvate
Formula	C60 H49 F4 Fe N4 O5
Calculated formula	C60 H49 F4 Fe N4 O5
SMILES	[Fe]123(Oc4c(F)c(F)cc(F)c4F)n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(OC)cc1)cc2)c1ccc(OC)cc1)cc3)c1ccc(OC)cc1)cc6)c1ccc(OC)cc1.C1CCCCC1
Title of publication	(2,3,5,6-Tetrafluorophenolato)[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato]iron(III) cyclohexane monosolvate
Authors of publication	Xu, Nan; Powell, Douglas R.; Richter-Addo, George B.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	m530 - m531
a	10.294 ± 0.003 Å
b	15.617 ± 0.005 Å
c	16.082 ± 0.005 Å
α	90.984 ± 0.007°
β	103.01 ± 0.008°
γ	103.869 ± 0.008°
Cell volume	2438.6 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0964
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.159
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238657.cif
89606	2013-11-06	cif/ Adding structures of 2238657 via cif-deposit CGI script.	2238657.cif