Crystallography Open Database

Information card for entry 7121036

Preview

Coordinates	7121036.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 F6 O3 P S
Calculated formula	C20 H15 F6 O3 P S
SMILES	[P+](c1ccccc1)(c1ccccc1)(C(F)(F)F)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Air- and water-stable Lewis acids: synthesis and reactivity of P-trifluoromethyl electrophilic phosphonium cations.
Authors of publication	Fasano, V.; LaFortune, J. H. W.; Bayne, J. M.; Ingleson, M. J.; Stephan, D. W.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	6
Pages of publication	662 - 665
a	21.9081 ± 0.0006 Å
b	8.3531 ± 0.0002 Å
c	22.4426 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4107 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228247 (current)	2019-11-17	cif/ Updating files of 7121036, 7121037, 7121038 Original log message: Adding full bibliography for 7121036--7121038.cif.	7121036.cif
204465	2017-12-22	cif/ Adding structures of 7121036, 7121037, 7121038 via cif-deposit CGI script.	7121036.cif