Crystallography Open Database

Information card for entry 7225017

Preview

Coordinates	7225017.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	SNTCNQ-DPTTA
Formula	C46 H24 N6 S5
Calculated formula	C46 H24 N6 S5
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	7.7712 ± 0.0016 Å
b	11.266 ± 0.002 Å
c	11.337 ± 0.002 Å
α	74.094 ± 0.008°
β	78.856 ± 0.009°
γ	80.05 ± 0.009°
Cell volume	929 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7225017.cif
182374	2016-04-28	cif/ Adding structures of 7225016, 7225017, 7225018 via cif-deposit CGI script.	7225017.cif