Crystallography Open Database

Information card for entry 7215443

Preview

Coordinates	7215443.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H52 N4 O10 S14
Calculated formula	C42 H52 N4 O10 S14
SMILES	C1(SC=CS1)=C1SC=CS1.N(CCS(=O)(=O)[O-])(C)C(=O)C1=CC([N](=O)C1(C)C)(C)C.S1C(SC=C1)=C1SC=CS1.C1=CSC(=C2SC=CS2)S1.N(CCS(=O)(=O)[O-])(C)C(=O)C1=CC([N](=O)C1(C)C)(C)C
Title of publication	Anion polarity-induced dual oxidation states in a dual-layered purely organic paramagnetic charge-transfer salt, (TTF)3(PO-CON(CH3)C2H4SO3)2, where PO = 2,2,5,5-tetramethyl-3-pyrrolin-1-oxyl free radical
Authors of publication	Akutsu, Hiroki; Kawamura, Atsushi; Yamada, Jun-ichi; Nakatsuji, Shin'ichi; Turner, Scott S.
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	17
Pages of publication	5281
a	59.415 ± 0.004 Å
b	6.3283 ± 0.0003 Å
c	14.901 ± 0.0007 Å
α	90°
β	102.242 ± 0.0014°
γ	90°
Cell volume	5475.3 ± 0.5 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.0587
Goodness-of-fit parameter for all reflections included in the refinement	1.204
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180485 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/54.	7215443.cif
111950	2014-04-28	cif/ Adding structures of 7215442, 7215443 via cif-deposit CGI script.	7215443.cif