Crystallography Open Database

Information card for entry 7226283

Preview

Coordinates	7226283.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(TTN3)(C60)
Chemical name	(TTN3)(C60)
Formula	C74 H12 S6
Calculated formula	C74 H12 S6
SMILES	c1(c2c(c(s1)C)SC1=C(S2)Sc2c(C)sc(c2S1)C)C.c12c3c4c5c1c1c6c7c8c1c1c2c2c9c1c1c8c8c%10c7c7c%11c%12c%13c%14c%15c%12c%12c(c5c6c7%12)c5c4c4c6c3c2c2c6c3c(c%14c6c7c%13c(c%12c7c7c(c1c8%12)c9c2c7c36)c%10%11)c4c%155
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	17.5533 ± 0.0019 Å
b	24.604 ± 0.003 Å
c	9.7837 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4225.4 ± 0.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0909
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	7226283.cif