Crystallography Open Database

Information card for entry 2311598

Preview

Coordinates	2311598.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4,4'-Bis(4-bromophenyl)-1,1',3,3'-tetrathiafulvalene
Formula	C18 H10 Br2 S4
Calculated formula	C18 H10 Br2 S4
SMILES	C1(=C\2SC=C(S2)c2ccc(Br)cc2)\SC(=CS1)c1ccc(cc1)Br
Title of publication	Crystal structure of 4,4'-bis-(4-bromo-phen-yl)-1,1',3,3'-tetra-thia-fulvalene.
Authors of publication	Rigin, Sergei; Fonari, Marina
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2019
Journal volume	75
Journal issue	Pt 8
Pages of publication	1195 - 1198
a	7.5981 ± 0.0006 Å
b	37.411 ± 0.003 Å
c	6.1991 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1762.1 ± 0.2 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	39
Hermann-Mauguin space group symbol	A e m 2
Hall space group symbol	A 2 -2b
Residual factor for all reflections	0.0182
Residual factor for significantly intense reflections	0.0171
Weighted residual factors for significantly intense reflections	0.0404
Weighted residual factors for all reflections included in the refinement	0.0407
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
246008 (current)	2019-12-25	cif/ Adding structures of 2311598 via cif-deposit CGI script.	2311598.cif