Crystallography Open Database

Information card for entry 1508447

Preview

Coordinates	1508447.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H21 N4 O2 S16
Calculated formula	C29 H21 N4 O2 S16
SMILES	C(#N)C(C#N)=C([C-](C#N)C#N)OCCO.C1(SC2=C(S1)SCCS2)=C1SC2=C(S1)SCCS2.C1(SC2=C(S1)SCCS2)=C1SC2=C(S1)SCCS2
Title of publication	Polymorphism and Metallic Behavior in BEDT-TTF Radical Salts with Polycyano Anions
Authors of publication	Benmansour, Samia; Marchivie, Mathieu; Triki, Smail; Gomez-Garcia, Carlos J.
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	2
Pages of publication	306 - 326
a	17.3403 ± 0.0013 Å
b	20.1481 ± 0.0015 Å
c	23.9412 ± 0.0018 Å
α	84.225 ± 0.006°
β	69.596 ± 0.007°
γ	76.254 ± 0.006°
Cell volume	7613.6 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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 all reflections	0.4861
Residual factor for significantly intense reflections	0.1015
Weighted residual factors for significantly intense reflections	0.1248
Weighted residual factors for all reflections included in the refinement	0.1793
Goodness-of-fit parameter for all reflections included in the refinement	0.758
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1508447.cif
176729	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.	1508447.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508447.cif
69275	2012-12-06	cif/ Updating files of 1508447 Original log message: mistake in journal_issue, fixed	1508447.cif
69267	2012-12-06	cif/ Adding structures of 1508447 via cif-deposit CGI script.	1508447.cif