Crystallography Open Database

Information card for entry 1551549

Preview

Coordinates	1551549.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4-fluorophenyl)(2-(methylthio)thiophen-3-yl)methanone
Formula	C12 H9 F O S2
Calculated formula	C12 H9 F O S2
SMILES	S(c1sccc1C(=O)c1ccc(cc1)F)C
Title of publication	Crystal Structure of (4-Fluorophenyl)(2-(methylthio)thiophen-3-yl)methanone
Authors of publication	NAGARAJU, S.; SRIDHAR, M. A.; SREENATHA, N. R.; PRADEEPA KUMARA, C. S.; SADASHIVA, M. P.
Journal of publication	X-ray Structure Analysis Online
Year of publication	2018
Journal volume	34
Journal issue	0
Pages of publication	13
a	5.4232 ± 0.0004 Å
b	14.1405 ± 0.0006 Å
c	7.5318 ± 0.0004 Å
α	90°
β	94.198 ± 0.005°
γ	90°
Cell volume	576.04 ± 0.06 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0363
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
216159 (current)	2019-06-20	cif/ Adding structures of 1551549 via cif-deposit CGI script.	1551549.cif