Crystallography Open Database

Information card for entry 7215443

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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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7215443.cif
180485	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