Crystallography Open Database

Information card for entry 1556800

Preview

Coordinates	1556800.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	CS—AP-11‒16 pyrazine 1-oxide, 4-I—F4-PhOH
Formula	C10 H5 F4 I N2 O2
Calculated formula	C10 H5 F4 I N2 O2
SMILES	n1(=O)ccncc1.c1(O)c(F)c(F)c(I)c(F)c1F
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	11.701 ± 0.002 Å
b	4.6121 ± 0.0009 Å
c	21.594 ± 0.004 Å
α	90°
β	103.591 ± 0.006°
γ	90°
Cell volume	1132.7 ± 0.4 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	0.0287
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.0596
Weighted residual factors for all reflections included in the refinement	0.0625
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	1556800.cif