Crystallography Open Database

Information card for entry 2311433

Preview

Coordinates	2311433.cif
Original IUCr paper	HTML

Structure parameters

Common name	Di(thiophen-3-yl) ketone
Chemical name	Bis(thiophen-3-yl)methanone
Formula	C9 H6 O S2
Calculated formula	C9 H6 O S2
SMILES	c1(cscc1)C(=O)c1ccsc1
Title of publication	Crystal structure of a new polymorph of di(thio-phen-3-yl) ketone.
Authors of publication	Hübscher, Jörg; Augustin, André U; Seichter, Wilhelm; Weber, Edwin
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	1560 - 1562
a	3.9464 ± 0.0002 Å
b	11.5015 ± 0.0005 Å
c	19.297 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	875.88 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0744
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
245881 (current)	2019-12-25	cif/ Adding structures of 2311433 via cif-deposit CGI script.	2311433.cif