Crystallography Open Database

Information card for entry 1508381

Preview

Coordinates	1508381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H42 N2 O9 S34
Calculated formula	C46 H42 N2 O9 S34
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	6.742 ± 0.003 Å
b	15.518 ± 0.007 Å
c	18.034 ± 0.007 Å
α	74.29 ± 0.03°
β	82.16 ± 0.04°
γ	80.36 ± 0.03°
Cell volume	1782.4 ± 1.4 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 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	0.0806
Weighted residual factors for all reflections included in the refinement	0.0565
Goodness-of-fit parameter for all reflections included in the refinement	1.1552
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508381.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508381.cif
68922	2012-11-25	cif/ Adding structures of 1508381 via cif-deposit CGI script.	1508381.cif