Crystallography Open Database

Information card for entry 7115521

Preview

Coordinates	7115521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H26 F3 O4 P S
Calculated formula	C13 H26 F3 O4 P S
SMILES	C(C)(C)(C)[PH+](C(C)(C)C)[C@H]1CCCO1.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	8.1984 ± 0.0001 Å
b	14.7753 ± 0.0002 Å
c	15.114 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1830.82 ± 0.04 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1798
Weighted residual factors for all reflections included in the refinement	0.1822
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7115521.cif
125320	2014-10-14	cif/ Adding structures of 7115516, 7115517, 7115518, 7115519, 7115520, 7115521, 7115522, 7115523 via cif-deposit CGI script.	7115521.cif