Crystallography Open Database

Information card for entry 7226282

Preview

Coordinates	7226282.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(TTN3)(C60)(CS2)
Chemical name	(TTN3)(C60)(CS2)
Formula	C75 H12 S8
Calculated formula	C75 H12 S8
SMILES	c1(C)sc(c2SC3=C(Sc4c(S3)c(C)sc4C)Sc12)C.c12c3c4c5c1c1c6c7c2c2c8c7c7c9c6c6c%10c%11c%12c%13c%14c%15c%16c%13c(c7c7c8c8c%13c%17c(c3c2%13)c2c3c%13c(c%18c%14c%14c%19c%18c3c(c3c%19c(c%10c%12%14)c(c53)c16)c42)c%15c(c8c%167)c%17%13)c9%11.C(=S)=S
Title of publication	Aryl-Fused Tetrathianaphthalene (TTN): Synthesis, Structures, Properties, and Cocrystals with Fullerenes
Authors of publication	Sun, Yantao; Cui, Zili; Chen, Lichuan; Lu, Xiaofeng; Wu, Yuewei; Zhang, Haoli; Shao, Xiangfeng
Journal of publication	RSC Adv.
Year of publication	2016
a	9.9766 ± 0.0004 Å
b	10.6457 ± 0.0006 Å
c	10.9297 ± 0.0006 Å
α	77.433 ± 0.005°
β	81.22 ± 0.004°
γ	80.005 ± 0.004°
Cell volume	1107.82 ± 0.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
185862 (current)	2016-08-17	cif/ Adding structures of 7226275, 7226276, 7226277, 7226278, 7226279, 7226280, 7226281, 7226282, 7226283, 7226284, 7226285, 7226286, 7226287 via cif-deposit CGI script.	7226282.cif