Crystallography Open Database

Information card for entry 4107623

Preview

Coordinates	4107623.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound_8a
Chemical name	Potassium 18-Crown-6 [(2-(Fluorodiphenylsilyl)phenyl]fluorodimesitylborate
Formula	C56 H76 B F2 K O8 Si
Calculated formula	C56 H76 B F2 K O8 Si
SMILES	F[Si]1([F][B](c2c1cccc2)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1ccccc1)c1ccccc1.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1
Title of publication	Synthesis of B/Si Bidentate Lewis Acids, o-(Fluorosilyl)(dimesitylboryl)benzenes, and Their Fluoride Ion Affinity
Authors of publication	Atsushi Kawachi; Atsushi Tani; Junpei Shimada; Yohsuke Yamamoto
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	4222 - 4223
a	16.941 ± 0.0002 Å
b	16.524 ± 0.0003 Å
c	19.877 ± 0.0003 Å
α	90°
β	100.718 ± 0.001°
γ	90°
Cell volume	5467.16 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0946
Residual factor for significantly intense reflections	0.0787
Weighted residual factors for significantly intense reflections	0.2128
Weighted residual factors for all reflections included in the refinement	0.2271
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178822 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/76.	4107623.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107623.cif
55325	2012-05-04	cif/ Adding structures of 4107623 via cif-deposit CGI script.	4107623.cif