Crystallography Open Database

Information card for entry 1554479

Preview

Coordinates	1554479.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(5-hydroxy-1,3-dimethyl-1H-pyrazol-2-ium-4-yl)- 1,1-bis((trifluoromethyl)sulfonyl)ethan-1-ide
Formula	C9 H10 F6 N2 O5 S2
Calculated formula	C9 H10 F6 N2 O5 S2
SMILES	C(Cc1c(C)[nH+]n(c1O)C)(=S([O-])(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
Title of publication	Transition metal-free controlled synthesis of bis[(trifluoromethyl)sulfonyl]ethyl-decorated heterocycles
Authors of publication	Almendros, Pedro; Yanai, Hikaru; Hoshikawa, Shoki; Aragoncillo, Cristina; Lázaro-Milla, Carlos; Toledano-Pinedo, Mireia; Matsumoto, Takashi; Alcaide, Benito
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	21
Pages of publication	3163
a	17.2641 ± 0.001 Å
b	14.8304 ± 0.0008 Å
c	23.9088 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	6121.5 ± 0.6 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
237261 (current)	2019-11-24	cif/ Adding structures of 1554473, 1554474, 1554475, 1554476, 1554477, 1554478, 1554479, 1554480 via cif-deposit CGI script.	1554479.cif