Crystallography Open Database

Information card for entry 1556803

Preview

Coordinates	1556803.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	SD—A-5‒1 4-I—F4-PhCOOH, isonicotinonitrile
Formula	C13 H5 F4 I N2 O2
Calculated formula	C13 H5 F4 I N2 O2
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	7.4234 ± 0.0003 Å
b	35.8851 ± 0.0018 Å
c	10.0949 ± 0.0005 Å
α	90°
β	101.028 ± 0.002°
γ	90°
Cell volume	2639.5 ± 0.2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0685
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1224
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	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.	1556803.cif