Crystallography Open Database

Information card for entry 7225089

Preview

Coordinates	7225089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 B F7 N2 S
Calculated formula	C12 H20 B F7 N2 S
SMILES	S(c1n(c(c([n+]1C(C)C)C)C)C(C)C)C(F)(F)F.[B](F)(F)(F)[F-]
Title of publication	Activity of N,N′-dialkyl-2-trifluoromethylthioimidazolium salts as phase-transfer catalyst for the alkylation of active methylene compounds
Authors of publication	Mizuta, Satoshi; Kitamura, Kanami; Nishi, Kodai; Hashimoto, Ryo; Usui, Toshiya; Chiba, Kenya
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	49
Pages of publication	43159
a	7.926 ± 0.002 Å
b	15.738 ± 0.005 Å
c	13.422 ± 0.004 Å
α	90°
β	100.404 ± 0.003°
γ	90°
Cell volume	1646.7 ± 0.8 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
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	0.0685
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182483 (current)	2016-05-04	cif/ Adding structures of 7225089 via cif-deposit CGI script.	7225089.cif