Crystallography Open Database

Information card for entry 4001044

Preview

Coordinates	4001044.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H4 Br0.41 I0.85 S4 Se2
Calculated formula	C5.5 H3 I1.14 S4 Se2
SMILES	C1=C[Se]C(=C2SC3=C(SCS3)S2)[Se]1.I[Br-]I
Title of publication	Organic Superconductivity Enhanced by Asymmetric-Anion Random Potential in (MDT-TS)I0.85Br0.41[MDT-TS = 5H-2-(1,3-diselenole-2-ylidene)-1,3,4,6-tetrathiapentalene]
Authors of publication	Bando, Yoshimasa; Kawamoto, Tadashi; Mori, Takehiko; Kakiuchi, Toru; Sawa, Hiroshi; Takimiya, Kazuo; Otsubo, Tetsuo
Journal of publication	Chemistry of Materials
Year of publication	2009
Journal volume	21
Journal issue	15
Pages of publication	3521
a	3.986 ± 0.003 Å
b	12.488 ± 0.001 Å
c	25.251 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1256.9 ± 1 Å³
Cell temperature	296.2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for all reflections included in the refinement	0.0301
Goodness-of-fit parameter for all reflections included in the refinement	1.303
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4001044.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001044.cif
38939	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4001044 via cif-deposit CGI script.	4001044.cif