Crystallography Open Database

Information card for entry 7226286

Preview

Coordinates	7226286.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(TTN2)(C60)
Chemical name	(TTN2)(C60)
Formula	C78 H16 O4 S4
Calculated formula	C78 H16 O4 S4
SMILES	c12c(cc(c(c1)OC)OC)SC1=C(S2)Sc2c(cc(c(c2)OC)OC)S1.c12c3c4c5c1c1c6c7c2c2c8c7c7c9c6c6c1c1c5c5c%10c4c4c%11c3c2c2c3c8c8c7c7c%12c%13c%14c%15c%12c8c3c3c%15c8c%12c%14c%14c(c%12c%10c4c8c3c%112)c5c1c1c%14c%13c(c61)c97
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	14.7684 ± 0.0005 Å
b	13.5962 ± 0.0004 Å
c	22.7333 ± 0.001 Å
α	90°
β	103.105 ± 0.004°
γ	90°
Cell volume	4445.8 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0726
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.1877
Weighted residual factors for all reflections included in the refinement	0.1909
Goodness-of-fit parameter for all reflections included in the refinement	1.138
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	7226286.cif