Crystallography Open Database

Information card for entry 7245642

Preview

Coordinates	7245642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 Br S6 Se2
Calculated formula	C10 H10 Br S6 Se2
SMILES	C1(SC(=C(S1)[Se]C)[Se]C)=C1SC2=C(S1)SCCS2.[Br-]
Title of publication	Oxidation-induced activation of chalcogen bonding in redox-active bis(selenomethyl)tetrathiafulvalene derivatives
Authors of publication	Beau, Maxime; Jeannin, olivier; Fourmigué, Marc; Senzier, Pascale; Barriere, Frederic; Jeon, Ie-Rang
Journal of publication	CrystEngComm
Year of publication	2022
a	5.8409 ± 0.0004 Å
b	17.6599 ± 0.0012 Å
c	16.2327 ± 0.0009 Å
α	90°
β	93.323 ± 0.002°
γ	90°
Cell volume	1671.58 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0854
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7245642.cif
278515	2022-10-11	cif/ Adding structures of 7245639, 7245640, 7245641, 7245642 via cif-deposit CGI script.	7245642.cif