Crystallography Open Database

Information card for entry 1548057

Preview

Coordinates	1548057.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Perfluorooctanoic acid
Chemical name	pentadecafluorooctanoic acid
Formula	C8 H F15 O2
Calculated formula	C8 H F15 O2
SMILES	C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
Title of publication	A rationally designed perfluorinated host for the extraction of PFOA from water utilising non-covalent interactions
Authors of publication	Omorodion, Harrison; Palenzuela, Miguel; Ruether, Manuel; Twamley, Brendan; Platts, James A.; Baker, Robert J.
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	10
Pages of publication	7956
a	9.9639 ± 0.0017 Å
b	10.7932 ± 0.0018 Å
c	23.575 ± 0.004 Å
α	96.641 ± 0.004°
β	90.839 ± 0.004°
γ	90.018 ± 0.004°
Cell volume	2518 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1549
Residual factor for significantly intense reflections	0.0971
Weighted residual factors for significantly intense reflections	0.25
Weighted residual factors for all reflections included in the refinement	0.2831
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
230199 (current)	2019-11-17	cif/ Updating files of 1548057 Original log message: Adding full bibliography for 1548057.cif.	1548057.cif
203211	2017-11-15	cif/ Adding structures of 1548057 via cif-deposit CGI script.	1548057.cif