Crystallography Open Database

Information card for entry 7112988

Preview

Coordinates	7112988.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H10 B F3 S
Calculated formula	C8 H10 B F3 S
SMILES	[S+](c1c(cccc1)[B](F)(F)F)(C)C
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	6.6172 ± 0.0005 Å
b	12.6622 ± 0.0009 Å
c	11.2891 ± 0.0008 Å
α	90°
β	102.918 ± 0.001°
γ	90°
Cell volume	921.95 ± 0.12 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
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	0.0283
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0619
Weighted residual factors for all reflections included in the refinement	0.0632
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	7112988.cif
112199	2014-04-30	cif/ Adding structures of 7112986, 7112987, 7112988 via cif-deposit CGI script.	7112988.cif