Crystallography Open Database

Information card for entry 1566179

Preview

Coordinates	1566179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 Br F3 N2 O0.5
Calculated formula	C14 H17 Br F3 N2 O0.5
SMILES	[Br-].FC(F)(F)c1c(cccc1)C[n+]1c(c(n(c1)C)C)C.O
Title of publication	Antibacterial thiamine inspired silver (I) and gold (I) N-heterocyclic carbene compounds
Authors of publication	Esarte Palomero, Orhi; Cunningham, Ashley L.; Davies, Bryan W.; Jones, Richard A.
Journal of publication	Inorganica Chimica Acta
Year of publication	2021
Journal volume	517
Pages of publication	120152
a	20.7188 ± 0.0003 Å
b	7.8619 ± 0.0001 Å
c	19.965 ± 0.0003 Å
α	90°
β	105.365 ± 0.001°
γ	90°
Cell volume	3135.84 ± 0.08 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	6
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	0.0277
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.0725
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
275434 (current)	2022-05-16	cif/1 Fixing some Z values and formulae	1566179.cif
272292	2022-01-27	cif/ Adding structures of 1566179 via cif-deposit CGI script.	1566179.cif