Crystallography Open Database

Information card for entry 7233516

Preview

Coordinates	7233516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H20 Cl2 S4
Calculated formula	C34 H20 Cl2 S4
SMILES	Clc1ccc(C2=c3sc(=CC=c4sc(cc4)=C(c4sc(C=Cc5sc2cc5)cc4)c2ccc(Cl)cc2)cc3)cc1
Title of publication	Substitution effects on the electrical tranporting properties of tetrathia[22]annulene[2,1,2,1]: experimental and theoretical investigations
Authors of publication	Jing Zhang; Zhiying Ma; Qian Zhang; Tarunpreet Singh Virk; Hua Geng; Dong Wang; Wei Xu; Zhigang Shuai; Kamaljit Singh; Wenping Hu; Daoben Zhu
Journal of publication	Journal of Materials Chemistry C
Year of publication	2013
Journal volume	1
Pages of publication	5765 - 5771
a	11.102 ± 0.003 Å
b	11.949 ± 0.003 Å
c	12.195 ± 0.003 Å
α	108.95 ± 0.002°
β	112.42 ± 0.002°
γ	95.82 ± 0.002°
Cell volume	1366.7 ± 0.6 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	0.0525
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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
217786 (current)	2019-08-28	cif/ Adding structures of 7233516 via cif-deposit CGI script.	7233516.cif