Crystallography Open Database

Information card for entry 7061029

Preview

Coordinates	7061029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H32 N4 S8
Calculated formula	C44 H32 N4 S8
SMILES	C1(SC(=C(S1)SC)SC)=C1c2cc(c(cc2C(c2cc(c(cc12)c1ccncc1)c1ccncc1)=C1SC(=C(S1)SC)SC)c1ccncc1)c1ccncc1
Title of publication	Comparing the self-assembly processes of two redox-active exTTF-based regioisomer ligands
Authors of publication	Dekhtiarenko, Maksym; Allain, Magali; Carré, Vincent; Aubriet, Frédéric; Voitenko, Zoia; Sallé, Marc; Goeb, Sébastien
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	45
Pages of publication	21015 - 21019
a	13.6654 ± 0.0002 Å
b	14.8503 ± 0.0002 Å
c	20.1186 ± 0.0003 Å
α	90°
β	92.85 ± 0.001°
γ	90°
Cell volume	4077.72 ± 0.1 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
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	0.0538
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271204 (current)	2021-12-07	cif/ Updating files of 7061029 Original log message: Adding full bibliography for 7061029.cif.	7061029.cif
270134	2021-10-29	cif/ Adding structures of 7061029 via cif-deposit CGI script.	7061029.cif