Crystallography Open Database

Information card for entry 7115519

Preview

Coordinates	7115519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H28 F3 O4 P S
Calculated formula	C13 H28 F3 O4 P S
SMILES	C(C)(C)(C)[PH+](C(C)(C)C)C(C)OCC.C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Frustrated Lewis pair-mediated C-O or C-H bond activation of ethers
Authors of publication	Michael H. Holthausen; Tayseer Mahdi; Christoph Schlepphorst; Lindsay J. Hounjet; Jan J. Weigand; Douglas W. Stephan
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	10038
a	9.0615 ± 0.0003 Å
b	15.507 ± 0.0005 Å
c	13.509 ± 0.0004 Å
α	90°
β	90.58 ± 0.002°
γ	90°
Cell volume	1898.14 ± 0.1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180269 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/55.	7115519.cif
125320	2014-10-14	cif/ Adding structures of 7115516, 7115517, 7115518, 7115519, 7115520, 7115521, 7115522, 7115523 via cif-deposit CGI script.	7115519.cif