Crystallography Open Database

Information card for entry 1543512

Preview

Coordinates	1543512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H5 F5 I N3
Calculated formula	C14 H5 F5 I N3
SMILES	Ic1n(nnc1c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Neutral iodotriazoles as scaffolds for stable halogen-bonded assemblies in solution
Authors of publication	Maugeri, Leonardo; Asencio-Hernández, Julia; Lébl, Tomáš; Cordes, David B.; Slawin, Alexandra M. Z.; Delsuc, Marc-André; Philp, Douglas
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	10
Pages of publication	6422
a	25.72 ± 0.002 Å
b	7.5763 ± 0.0007 Å
c	7.2135 ± 0.0007 Å
α	90°
β	92.727 ± 0.003°
γ	90°
Cell volume	1404 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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 significantly intense reflections	0.017
Weighted residual factors for all reflections included in the refinement	0.0495
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187020 (current)	2016-10-08	cif/ Updating files of 1543512, 1543513, 1543514, 1543515 Original log message: Adding full bibliography for 1543512--1543515.cif.	1543512.cif
183890	2016-06-24	cif/ Adding structures of 1543512, 1543513, 1543514, 1543515 via cif-deposit CGI script.	1543512.cif