Crystallography Open Database

Information card for entry 1556799

Preview

Coordinates	1556799.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	SD-1‒20-12‒5, 4-Br—F4-PhOH, 1,2-bis(4-pyridyl)ethane
Formula	C24 H14 Br2 F8 N2 O2
Calculated formula	C24 H14 Br2 F8 N2 O2
SMILES	Brc1c(c(c(c(c1F)F)O)F)F.c1nccc(c1)CCc1ccncc1.Brc1c(c(c(c(c1F)F)O)F)F
Title of publication	A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.
Authors of publication	Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John
Journal of publication	IUCrJ
Year of publication	2015
Journal volume	2
Journal issue	Pt 5
Pages of publication	498 - 510
a	25.9125 ± 0.0016 Å
b	4.6925 ± 0.0003 Å
c	20.0909 ± 0.0012 Å
α	90°
β	103.464 ± 0.003°
γ	90°
Cell volume	2375.8 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
246058 (current)	2019-12-26	cif/ Adding structures of 1556782, 1556783, 1556784, 1556785, 1556786, 1556787, 1556788, 1556789, 1556790, 1556791, 1556792, 1556793, 1556794, 1556795, 1556796, 1556797, 1556798, 1556799, 1556800, 1556801, 1556802, 1556803, 1556804, 1556805 via cif-deposit CGI script.	1556799.cif