Crystallography Open Database

Information card for entry 1549186

Preview

Coordinates	1549186.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,5-bis(1-benzyl-5-iodo-1H-1,2,3-triazol-4-yl)-1-methylpyridin-1-ium trifluoromethane-sulfonate
Formula	C25 H20 F3 I2 N7 O3 S
Calculated formula	C25 H20 F3 I2 N7 O3 S
SMILES	Ic1n(nnc1c1c[n+](cc(c1)c1nnn(Cc2ccccc2)c1I)C)Cc1ccccc1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	The role of charge in 1,2,3-triazol(ium)-based halogen bonding activators.
Authors of publication	Dreger, Alexander; Engelage, Elric; Mallick, Bert; Beer, Paul D.; Huber, Stefan M.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	32
Pages of publication	4013 - 4016
a	14.2649 ± 0.0018 Å
b	8.5985 ± 0.0007 Å
c	22.85 ± 0.003 Å
α	90°
β	95.1 ± 0.015°
γ	90°
Cell volume	2791.6 ± 0.6 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0299
Residual factor for significantly intense reflections	0.0212
Weighted residual factors for significantly intense reflections	0.0469
Weighted residual factors for all reflections included in the refinement	0.0503
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
228085 (current)	2019-11-17	cif/ Updating files of 1549186, 1549187 Original log message: Adding full bibliography for 1549186--1549187.cif.	1549186.cif
207226	2018-04-05	cif/ Adding structures of 1549186, 1549187 via cif-deposit CGI script.	1549186.cif