Crystallography Open Database

Information card for entry 4107621

Preview

Coordinates	4107621.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound_7a
Chemical name	Potassium 18-Crown-6 [(2-(Fluorodimethylsilyl)phenyl]fluorodimesitylborate
Formula	C42 H64 B F2 K O7 Si
Calculated formula	C42 H64 B F2 K O7 Si
SMILES	c1(ccccc1[B](c1c(cc(cc1C)C)C)(c1c(cc(cc1C)C)C)F)[Si](C)(C)[F][K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[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	11.549 ± 0.0002 Å
b	21.146 ± 0.0004 Å
c	18.496 ± 0.0004 Å
α	90°
β	98.478 ± 0.001°
γ	90°
Cell volume	4467.64 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1408
Weighted residual factors for all reflections included in the refinement	0.1683
Goodness-of-fit parameter for all reflections included in the refinement	1.193
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.	4107621.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107621.cif
55323	2012-05-04	cif/ Adding structures of 4107621 via cif-deposit CGI script.	4107621.cif