Crystallography Open Database

Information card for entry 7115522

Preview

Coordinates	7115522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H26 F3 O3 P S
Calculated formula	C32 H26 F3 O3 P S
SMILES	C(F)(F)(F)S(=O)(=O)[O-].C(c1ccccc1)(c1ccccc1)(c1ccccc1)[PH+](c1ccccc1)c1ccccc1
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	10.6205 ± 0.0007 Å
b	16.669 ± 0.0011 Å
c	15.7534 ± 0.0011 Å
α	90°
β	92.271 ± 0.001°
γ	90°
Cell volume	2786.7 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 1 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0407
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	7115522.cif
125320	2014-10-14	cif/ Adding structures of 7115516, 7115517, 7115518, 7115519, 7115520, 7115521, 7115522, 7115523 via cif-deposit CGI script.	7115522.cif