Crystallography Open Database

Information card for entry 4000701

Preview

Coordinates	4000701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H34 N2 O5 S17
Calculated formula	C31 H34 N2 O5 S17
SMILES	C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.O=C(C1=CC([N](C1(C)C)=O)(C)C)NCCS(=O)(=O)[O-]
Title of publication	A Purely Organic Paramagnetic Metal, κ-β′′-(BEDT-TTF)2(PO-CONHC2H4SO3), Where PO = 2,2,5,5-Tetramethyl-3-pyrrolin-1-oxyl Free Radical†
Authors of publication	Akutsu, Hiroki; Yamashita, Shinji; Yamada, Jun-ichi; Nakatsuji, Shin’ichi; Hosokoshi, Yuko; Turner, Scott S.
Journal of publication	Chemistry of Materials
Year of publication	2011
Journal volume	23
Journal issue	3
Pages of publication	762
a	8.711 ± 0.002 Å
b	11.8136 ± 0.0004 Å
c	40.528 ± 0.007 Å
α	89.448 ± 0.002°
β	87.3821 ± 0.0012°
γ	83.2487 ± 0.0009°
Cell volume	4137.4 ± 1.2 Å³
Cell temperature	293.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	1.1514
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4000701.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000701.cif
34898	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4000700, 4000701 via cif-deposit CGI script.	4000701.cif