Crystallography Open Database

Information card for entry 7224991

Preview

Coordinates	7224991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N5 S3
Calculated formula	C14 H13 N5 S3
SMILES	C1(=C(C#N)C#N)N(C(=C(S1)SCCC#N)SCCC#N)CC
Title of publication	A sulfur-rich π-electron acceptor derived from 5,5′-bithiazolidinylidene: charge-transfer complex vs. charge-transfer salt
Authors of publication	Le Gal, Yann; Rajkumar, Mangaiyarkarasi; Vacher, Antoine; Dorcet, Vincent; Roisnel, Thierry; Fourmigué, Marc; Barrière, Frédéric; Guizouarn, Thierry; Lorcy, Dominique
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	21
Pages of publication	3925
a	9.9664 ± 0.0007 Å
b	9.6751 ± 0.0006 Å
c	16.8053 ± 0.0013 Å
α	90°
β	99.922 ± 0.005°
γ	90°
Cell volume	1596.2 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0527
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
185245 (current)	2016-08-07	cif/ Updating files of 7224990, 7224991, 7224992, 7224993, 7224994 Original log message: Adding full bibliography for 7224990--7224994.cif.	7224991.cif
182329	2016-04-28	cif/ Adding structures of 7224990, 7224991, 7224992, 7224993, 7224994 via cif-deposit CGI script.	7224991.cif