Crystallography Open Database

Information card for entry 7215891

Preview

Coordinates	7215891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H6 Br2 S2
Calculated formula	C14 H6 Br2 S2
SMILES	Brc1cc2sc3c4c(sc3c2cc1)cc(Br)cc4
Title of publication	Optical gap in herringbone and π-stacked crystals of [1]benzothieno[3,2-b]benzothiophene and its brominated derivative
Authors of publication	Vyas, Vijay S.; Gutzler, Rico; Nuss, Jürgen; Kern, Klaus; Lotsch, Bettina V.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	32
Pages of publication	7389
a	7.339 ± 0.005 Å
b	3.915 ± 0.003 Å
c	22.078 ± 0.014 Å
α	90°
β	99.08 ± 0.009°
γ	90°
Cell volume	626.4 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0966
Residual factor for significantly intense reflections	0.092
Weighted residual factors for significantly intense reflections	0.2529
Weighted residual factors for all reflections included in the refinement	0.2555
Goodness-of-fit parameter for all reflections included in the refinement	1.187
Diffraction radiation probe	x-ray
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
180489 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/58.	7215891.cif
121625	2014-08-08	cif/ Updating files of 7215891, 7215892 Original log message: Adding full bibliography for 7215891--7215892.cif.	7215891.cif
113814	2014-05-15	cif/ Adding structures of 7215891, 7215892 via cif-deposit CGI script.	7215891.cif