Crystallography Open Database

Information card for entry 1508380

Preview

Coordinates	1508380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H44 N2 O6 P2 S2
Calculated formula	C54 H44 N2 O6 P2 S2
SMILES	S(=O)(=O)([O-])N=C1C=CC(=NS(=O)(=O)[O-])C=C1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	A New BEDT-TTF-Based Organic Charge Transfer Salt with a New Anionic Strong Acceptor, N,N'-Disulfo-1,4-benzoquinonediimine
Authors of publication	Akutsu, Hiroki; Yamada, Jun-ichi; Nakatsuji, Shin-ichi; Turner, Scott S.
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	2
Pages of publication	182 - 192
a	9.859 ± 0.002 Å
b	13.683 ± 0.004 Å
c	9.664 ± 0.002 Å
α	105.04 ± 0.02°
β	93.651 ± 0.018°
γ	110.735 ± 0.02°
Cell volume	1159.9 ± 0.5 Å³
Cell temperature	295.1 K
Ambient diffraction 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	0.0412
Weighted residual factors for all reflections included in the refinement	0.0546
Goodness-of-fit parameter for all reflections included in the refinement	1.161
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1508380.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508380.cif
68921	2012-11-25	cif/ Adding structures of 1508380 via cif-deposit CGI script.	1508380.cif