Crystallography Open Database

Information card for entry 7246415

Preview

Coordinates	7246415.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Phenyl Trifluorothioacetate
Formula	C8 H5 F3 O S
Calculated formula	C8 H5 F3 O S
SMILES	S(C(=O)C(F)(F)F)c1ccccc1
Title of publication	Spectroscopic and structural studies on phenyl and pentafluorophenyl trifluorothioacetate, and pentafluorophenyl trifluoroacetate, CF<sub>3</sub>C(O)SC<sub>6</sub>H<sub>5</sub>, CF<sub>3</sub>C(O)SC<sub>6</sub>F<sub>5</sub> and CF<sub>3</sub>C(O)OC<sub>6</sub>F<sub>5</sub>.
Authors of publication	Cayón, Vanina M; Erben, Mauricio F.; Romano, Rosana M.; Stammler, Hans-Georg; Mitzel, Norbert W.; Della Védova, Carlos O
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2023
Journal volume	25
Journal issue	13
Pages of publication	9394 - 9403
a	8.0609 ± 0.0005 Å
b	5.4728 ± 0.0003 Å
c	19.87 ± 0.0012 Å
α	90°
β	96.277 ± 0.006°
γ	90°
Cell volume	871.32 ± 0.09 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
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	0.0626
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1609
Weighted residual factors for all reflections included in the refinement	0.1675
Goodness-of-fit parameter for all reflections included in the refinement	1.0419
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
283504 (current)	2023-05-05	cif/ Updating files of 7246414, 7246415 Original log message: Adding full bibliography for 7246414--7246415.cif.	7246415.cif
281758	2023-03-09	cif/ Adding structures of 7246414, 7246415 via cif-deposit CGI script.	7246415.cif