Crystallography Open Database

Information card for entry 7115518

Preview

Coordinates	7115518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H38 F5 O3 P S
Calculated formula	C34 H38 F5 O3 P S
SMILES	C(c1ccc(cc1)[PH+](C(C)(C)C)C(C)(C)C)(c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-].c1(c(cccc1)F)F
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	8.2485 ± 0.0002 Å
b	9.5183 ± 0.0002 Å
c	22.078 ± 0.0006 Å
α	88.372 ± 0.001°
β	86.027 ± 0.001°
γ	73.088 ± 0.001°
Cell volume	1654.37 ± 0.07 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1594
Weighted residual factors for all reflections included in the refinement	0.171
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
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.	7115518.cif
125320	2014-10-14	cif/ Adding structures of 7115516, 7115517, 7115518, 7115519, 7115520, 7115521, 7115522, 7115523 via cif-deposit CGI script.	7115518.cif