Crystallography Open Database

Information card for entry 1556805

Preview

Coordinates	1556805.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	CS—AQ-12‒2 4-Br—F4-PhOH, isonicotinonitrile
Formula	C12 H5 Br F4 N2 O
Calculated formula	C12 H5 Br F4 N2 O
SMILES	c1(O)c(F)c(F)c(Br)c(F)c1F.n1ccc(cc1)C#N
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	12.2763 ± 0.0019 Å
b	5.0037 ± 0.0008 Å
c	20.666 ± 0.003 Å
α	90°
β	106.425 ± 0.004°
γ	90°
Cell volume	1217.6 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0532
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	1556805.cif