Crystallography Open Database

Information card for entry 1556804

Preview

Coordinates	1556804.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	CS—AL-6‒2 4-Br-PhCOOH, isonicotinonitrile
Formula	C13 H9 Br N2 O2
Calculated formula	C13 H9 Br N2 O2
SMILES	Brc1ccc(cc1)C(=O)O.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	7.363 ± 0.0012 Å
b	7.48 ± 0.0012 Å
c	12.446 ± 0.002 Å
α	80.617 ± 0.008°
β	84.893 ± 0.007°
γ	62.018 ± 0.005°
Cell volume	597.17 ± 0.17 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	1556804.cif