Crystallography Open Database

Information card for entry 4325013

Preview

Coordinates	4325013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Cl S8
Calculated formula	C18 H16 Cl S8
SMILES	[Cl-].S1C(SC2=C1CCC2)=C1SC=CS1.S1C(SC=C1)=C1SC2=C(S1)CCC2
Title of publication	Syntheses, Crystal Structures, Transport Properties and First-Principles Electronic Structure Study of the (tTTF)2X (X = Br, I) Low-Dimensional Antiferromagnets
Authors of publication	Marc Fourmigué; Eric W. Reinheimer; Ali Assaf; Olivier Jeannin; Ali Saad; Pascale Auban-Senzier; Pere Alemany; Antonio Rodríguez-Fortea; Enric Canadell
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	4171 - 4181
a	6.3908 ± 0.0004 Å
b	13.9355 ± 0.0005 Å
c	23.4274 ± 0.0006 Å
α	90°
β	90.623 ± 0.005°
γ	90°
Cell volume	2086.3 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0684
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
179353 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/50.	4325013.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325013.cif
43464	2012-03-14	../uploads/cif-deposit/cod/cif Adding structures of 4325013 via cif-deposit CGI script.	4325013.cif