Crystallography Open Database

Information card for entry 2311821

Preview

Coordinates	2311821.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3,6-Dibromo-5-(4-<i>tert</i>-butylstyryl)2-(naphthalen-1-yl)thieno[3,2-<i>b</i>]thiophene
Formula	C28 H22 Br2 S2
Calculated formula	C28 H22 Br2 S2
SMILES	s1c(c(c2c1c(c(s2)c1cccc2ccccc12)Br)Br)/C=C/c1ccc(cc1)C(C)(C)C
Title of publication	Stacking patterns of thieno[3,2-b]thiophenes functionalized by sequential palladium-catalyzed Suzuki and Heck cross-coupling reactions.
Authors of publication	Nguyen, Hien; Nguyen Bich, Ngan; Dang, Tung T.; Van Meervelt, Luc
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2014
Journal volume	70
Journal issue	Pt 9
Pages of publication	895 - 899
a	8.3316 ± 0.0003 Å
b	16.1749 ± 0.0006 Å
c	18.1333 ± 0.0006 Å
α	90°
β	96.677 ± 0.003°
γ	90°
Cell volume	2427.12 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0265
Residual factor for significantly intense reflections	0.0216
Weighted residual factors for significantly intense reflections	0.0484
Weighted residual factors for all reflections included in the refinement	0.0506
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
246127 (current)	2019-12-26	cif/ Adding structures of 2311821, 2311822, 2311823 via cif-deposit CGI script.	2311821.cif