Crystallography Open Database

Information card for entry 7112987

Preview

Coordinates	7112987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 B F3 P
Calculated formula	C19 H17 B F3 P
SMILES	[P+](c1c(cccc1)[B](F)(F)F)(C)(c1ccccc1)c1ccccc1
Title of publication	Stabilization of zwitterionic aryltrifluoroborates against hydrolysis.
Authors of publication	Wade, Casey R.; Zhao, Haiyan; Gabbaï, François P
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	34
Pages of publication	6380 - 6381
a	11.6184 ± 0.0006 Å
b	12.074 ± 0.0006 Å
c	12.6108 ± 0.0007 Å
α	108.737 ± 0.003°
β	94.921 ± 0.004°
γ	90.944 ± 0.003°
Cell volume	1667.3 ± 0.15 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0981
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.187
Weighted residual factors for all reflections included in the refinement	0.2021
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
180243 (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 7/11/29.	7112987.cif
112199	2014-04-30	cif/ Adding structures of 7112986, 7112987, 7112988 via cif-deposit CGI script.	7112987.cif