Crystallography Open Database

Information card for entry 1542297

Preview

Coordinates	1542297.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	BDTh-TIPS
Formula	C54 H68 S4 Si2
Calculated formula	C54 H68 S4 Si2
Title of publication	Benzo-thia-fused [n]thienoacenequinodimethanes with small to moderate diradical characters: the role of pro-aromaticity versus anti-aromaticity
Authors of publication	Shi, Xueliang; Quintero, Estefanía; Lee, Sangsu; Jing, Linzhi; Herng, Tun Seng; Zheng, Bin; Huang, Kuo-Wei; López Navarrete, Juan T.; Ding, Jun; Kim, Dongho; Casado, Juan; Chi, Chunyan
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	5
Pages of publication	3036
a	6.9436 ± 0.0002 Å
b	21.6735 ± 0.0006 Å
c	33.9795 ± 0.0008 Å
α	90°
β	94.396 ± 0.001°
γ	90°
Cell volume	5098.6 ± 0.2 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	0.068
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
182625 (current)	2016-05-06	cif/ Updating files of 1542294, 1542295, 1542296, 1542297 Original log message: Adding full bibliography for 1542294--1542297.cif.	1542297.cif
174594	2016-01-20	cif/ Adding structures of 1542294, 1542295, 1542296, 1542297 via cif-deposit CGI script.	1542297.cif