Crystallography Open Database

Information card for entry 1556786

Preview

Coordinates	1556786.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	SD—A-1‒4 4-I—F4-PhCOOH, 4-benzoylpyridine
Formula	C31 H19 F4 I N2 O4
Calculated formula	C31 H19 F4 I N2 O4
SMILES	Ic1c(c(c(c(c1F)F)C(=O)O)F)F.O=C(c1ccccc1)c1ccncc1.c1cc(C(=O)c2ccccc2)ccn1
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	25.216 ± 0.002 Å
b	6.0746 ± 0.0005 Å
c	19.0419 ± 0.0016 Å
α	90°
β	107.453 ± 0.003°
γ	90°
Cell volume	2782.5 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.0832
Weighted residual factors for significantly intense reflections	0.213
Weighted residual factors for all reflections included in the refinement	0.2173
Goodness-of-fit parameter for all reflections included in the refinement	1.198
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
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.	1556786.cif