Crystallography Open Database

Information card for entry 7215442

Preview

Coordinates	7215442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H42 N2 O6 P S
Calculated formula	C36 H42 N2 O6 P S
SMILES	S(=O)(=O)([O-])CCN(C)C(=O)C1=CC([N](=O)C1(C)C)(C)C.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O
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	11.3326 ± 0.0014 Å
b	12.7665 ± 0.0012 Å
c	13.3078 ± 0.0012 Å
α	93.603 ± 0.006°
β	113.622 ± 0.001°
γ	91.911 ± 0.002°
Cell volume	1756.9 ± 0.3 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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	0.0684
Weighted residual factors for all reflections included in the refinement	0.0693
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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.	7215442.cif
111950	2014-04-28	cif/ Adding structures of 7215442, 7215443 via cif-deposit CGI script.	7215442.cif