Crystallography Open Database

Information card for entry 4516489

Preview

Coordinates	4516489.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(coronene)2F4TCNQ
Formula	C60 H24 F4 N4
Calculated formula	C60 H24 F4 N4
SMILES	c1c2ccc3ccc4ccc5ccc6ccc(c1)c1c2c3c4c5c61.N#CC(=C1C(F)=C(F)C(C(F)=C1F)=C(C#N)C#N)C#N.c1c2ccc3ccc4ccc5ccc6ccc(c1)c1c2c3c4c5c61
Title of publication	Improved Dynamic Properties of Charge-Transfer-Type Supramolecular Rotor Composed of Coronene and F4TCNQ
Authors of publication	Yoshida, Yukihiro; Kumagai, Yoshihide; Mizuno, Motohiro; Isomura, Kazuhide; Nakamura, Yuto; Kishida, Hideo; Saito, Gunzi
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	11
Pages of publication	5513
a	10.5579 ± 0.001 Å
b	9.5156 ± 0.0009 Å
c	19.3079 ± 0.0019 Å
α	90°
β	93.088 ± 0.001°
γ	90°
Cell volume	1936.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
231341 (current)	2019-11-22	cif/ Adding structures of 4516489 via cif-deposit CGI script.	4516489.cif