Crystallography Open Database

Information card for entry 1514609

Preview

Coordinates	1514609.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H32 Cl4 F30 N6 S4
Calculated formula	C75 H32 Cl4 F30 N6 S4
SMILES	ClC(Cl)(Cl)Cl.CCSc1c(SCC)c2=C(c3ccc([nH]3)C(=c3ccc(=C(c4c(SCC)c(c(n4)=C(c4[nH]c(C(=c5[nH]c(=C(c1n2)c1c(F)c(F)c(c(c1F)F)F)cc5)c1c(F)c(F)c(c(c1F)F)F)cc4)c1c(F)c(F)c(c(c1F)F)F)SCC)c1c(F)c(F)c(c(c1F)F)F)[nH]3)c1c(F)c(F)c(c(c1F)F)F)c1c(F)c(F)c(c(c1F)F)F
Title of publication	2,3,17,18-Tetraethylsulfanyl [30]hexaphyrin(1.1.1.1.1.1) as the first aromatic isophlorin-type free-base
Authors of publication	Higashino, Tomohiro; Osuka, Atsuhiro
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	3
Pages of publication	1087
a	12.2654 ± 0.0002 Å
b	15.3627 ± 0.0003 Å
c	24.8758 ± 0.0004 Å
α	101.432 ± 0.0008°
β	93.5605 ± 0.0008°
γ	112.749 ± 0.0008°
Cell volume	4186.74 ± 0.13 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.1488
Residual factor for significantly intense reflections	0.1176
Weighted residual factors for significantly intense reflections	0.321
Weighted residual factors for all reflections included in the refinement	0.3743
Goodness-of-fit parameter for all reflections included in the refinement	1.268
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514609.cif
110198	2014-04-18	cif/ Adding structures of 1514608, 1514609, 1514610 via cif-deposit CGI script.	1514609.cif