Crystallography Open Database

Information card for entry 7115516

Preview

Coordinates	7115516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H41 B F15 O P
Calculated formula	C44 H41 B F15 O P
SMILES	[P+](C(C)(C)C)(C(C)(C)C)(C(C)(C)C)Cc1ccccc1.Fc1c(c(F)c(F)c(F)c1F)[B](OCc1ccccc1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
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	11.5255 ± 0.0006 Å
b	14.8611 ± 0.0008 Å
c	11.8913 ± 0.0006 Å
α	90°
β	92.265 ± 0.003°
γ	90°
Cell volume	2035.17 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0853
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	7115516.cif
125320	2014-10-14	cif/ Adding structures of 7115516, 7115517, 7115518, 7115519, 7115520, 7115521, 7115522, 7115523 via cif-deposit CGI script.	7115516.cif