Crystallography Open Database

Information card for entry 1549187

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Structure parameters

Chemical name	3,5-bis(1-benzyl-5-iodo-1H-1,2,3-triazol-4-yl)-1-octylpyridin-1-ium bromide
Formula	C33 H37 Br I2 N8
Calculated formula	C33 H37 Br I2 N8
SMILES	Ic1n(nnc1c1c[n+](CCCCCCCC)cc(c1)c1nnn(c1I)Cc1ccccc1)Cc1ccccc1.N#CC.[Br-]
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	15.479 ± 0.005 Å
b	16.978 ± 0.005 Å
c	13.102 ± 0.005 Å
α	90°
β	99.204 ± 0.005°
γ	90°
Cell volume	3399 ± 2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
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	0.0349
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0617
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1549187.cif
228085	2019-11-17	cif/ Updating files of 1549186, 1549187 Original log message: Adding full bibliography for 1549186--1549187.cif.	1549187.cif
207226	2018-04-05	cif/ Adding structures of 1549186, 1549187 via cif-deposit CGI script.	1549187.cif