Crystallography Open Database

Information card for entry 1508446

Preview

Coordinates	1508446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H18 N3 O S16
Calculated formula	C25 H16 N3 O S16
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	15.5152 ± 0.0013 Å
b	13.2644 ± 0.001 Å
c	33.673 ± 0.002 Å
α	90°
β	97.443 ± 0.006°
γ	90°
Cell volume	6871.5 ± 0.9 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 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	0.1974
Residual factor for significantly intense reflections	0.1562
Weighted residual factors for significantly intense reflections	0.4577
Weighted residual factors for all reflections included in the refinement	0.4738
Goodness-of-fit parameter for all reflections included in the refinement	1.73
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
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.	1508446.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508446.cif
69274	2012-12-06	cif/ Updating files of 1508446 Original log message: mistake in journal_issue, fixed	1508446.cif
69266	2012-12-06	cif/ Adding structures of 1508446 via cif-deposit CGI script.	1508446.cif