Crystallography Open Database

Information card for entry 1544524

Preview

Coordinates	1544524.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(4-bromophenyl)-4,5-diethyl-3-(pyridin-4-yl)-4H-1,2,4-triazol-1-ium tetrafluoroborate
Formula	C17 H18 B Br F4 N4
Calculated formula	C17 H18 B Br F4 N4
SMILES	Brc1ccc(n2nc([n+](c2CC)CC)c2ccncc2)cc1.[B](F)(F)(F)[F-]
Title of publication	Construction of 1,2,4-Triazole Derivatives via Cyclocondensation of Alkylidene Dihydropyridines and Aryldiazonium Salts.
Authors of publication	Joshi, Madhur S.; Pigge, F. Christopher
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	22
Pages of publication	5916 - 5919
a	9.3019 ± 0.0009 Å
b	20.691 ± 0.002 Å
c	10.107 ± 0.001 Å
α	90°
β	96.604 ± 0.005°
γ	90°
Cell volume	1932.3 ± 0.3 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190.15 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	0.0617
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
189952 (current)	2017-01-06	cif/ Updating files of 1544524 Original log message: Adding full bibliography for 1544524.cif.	1544524.cif
188916	2016-12-05	cif/ Updating files of 1544524 Original log message: Adding full bibliography for 1544524.cif.	1544524.cif
188331	2016-11-09	cif/ Adding structures of 1544524 via cif-deposit CGI script.	1544524.cif