Crystallography Open Database

Information card for entry 7225018

Preview

Coordinates	7225018.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	TFTCNQ-DPTTA
Formula	C46 H22 F4 N4 S4
Calculated formula	C46 H22 F4 N4 S4
SMILES	C1(F)=C(C(C(=C(C1=C(C#N)C#N)F)F)=C(C#N)C#N)F.c1c2sc(c1)C(=c1sc(=CC=c3ccc(s3)=C(c3sc(C=C2)cc3)c2ccccc2)cc1)c1ccccc1
Title of publication	Efficient ambipolar transport properties in alternate stacking donor-acceptor complexes: from experiment to theory.
Authors of publication	Qin, Yunke; Cheng, Changli; Geng, Hua; Wang, Chao; Hu, Wenping; Xu, Wei; Shuai, Zhigang; Zhu, Daoben
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	20
Pages of publication	14094 - 14103
a	7.9463 ± 0.0016 Å
b	10.099 ± 0.002 Å
c	11.251 ± 0.002 Å
α	88.15 ± 0.03°
β	81.09 ± 0.03°
γ	82.6 ± 0.03°
Cell volume	884.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0967
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.199
Weighted residual factors for all reflections included in the refinement	0.2124
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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
183791 (current)	2016-06-18	cif/ Updating files of 7225016, 7225017, 7225018 Original log message: Adding full bibliography for 7225016--7225018.cif.	7225018.cif
182374	2016-04-28	cif/ Adding structures of 7225016, 7225017, 7225018 via cif-deposit CGI script.	7225018.cif