Crystallography Open Database

Information card for entry 7111540

Preview

Structure parameters

Formula	C18 H6 S5
Calculated formula	C18 H6 S5
SMILES	c12ccc3c4c1c1c(s2)ccc2c1c1c4c(ccc1SS2)SS3
Title of publication	Synthesis of 1,4,5,8,9,12-hexabromododecahydrotriphenylene and its application in constructing polycyclic thioaromatics
Authors of publication	Wei, Junfa; Jia, Xiaowei; Yu, Jun; Shi, Xianying; Zhang, Congjie; Chen, Zhanguo
Journal of publication	Chemical Communications
Year of publication	2009
Journal issue	31
Pages of publication	4714 - 4716
a	6.9134 ± 0.0005 Å
b	19.5698 ± 0.0014 Å
c	10.8775 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1471.66 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111540.cif
180229	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15.	7111540.cif
96640	2014-01-29	cif/ Adding structures of 7111539, 7111540 via cif-deposit CGI script.	7111540.cif