Crystallography Open Database

Information card for entry 4000700

Preview

Coordinates	4000700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H38 N2 O5 P S
Calculated formula	C35 H38 N2 O5 P S
SMILES	S(=O)(=O)([O-])CCNC(=O)C1=CC([N](=O)C1(C)C)(C)C.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
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	11.6417 ± 0.0006 Å
b	11.7774 ± 0.0007 Å
c	13.7069 ± 0.0013 Å
α	112.458 ± 0.003°
β	99.9654 ± 0.0009°
γ	99.163 ± 0.001°
Cell volume	1657.3 ± 0.2 Å³
Cell temperature	295.1 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 significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0567
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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.	4000700.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000700.cif
34898	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4000700, 4000701 via cif-deposit CGI script.	4000700.cif