Crystallography Open Database

Information card for entry 1508445

Preview

Coordinates	1508445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H20 N3 O0.5 S16
Calculated formula	C27 H16 N3 O0.5 S16.0002
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	15.7423 ± 0.0013 Å
b	13.2947 ± 0.0011 Å
c	33.81 ± 0.003 Å
α	90°
β	96.701 ± 0.006°
γ	90°
Cell volume	7027.7 ± 1 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1238
Residual factor for significantly intense reflections	0.079
Weighted residual factors for significantly intense reflections	0.2246
Weighted residual factors for all reflections included in the refinement	0.2542
Goodness-of-fit parameter for all reflections included in the refinement	0.966
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	Cukα
Has coordinates	Yes
Has disorder	Yes
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.	1508445.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508445.cif
69273	2012-12-06	cif/ Updating files of 1508445 Original log message: mistake in journal_issue, fixed	1508445.cif
69265	2012-12-06	cif/ Adding structures of 1508445 via cif-deposit CGI script.	1508445.cif