Crystallography Open Database

Information card for entry 1556445

Preview

Coordinates	1556445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H9 I N4 O5
Calculated formula	C16 H9 I N4 O5
SMILES	IC#Cc1cc(N(=O)=O)cc(N(=O)=O)c1.o1c(c2cncnc2)ccc1
Title of publication	A Raman Spectroscopic and Computational Study of New Aromatic Pyrimidine-Based Halogen Bond Acceptors
Authors of publication	Hardin, A.E.S.; Ellington, T.L.; Nguyen, S.T.; Rheingold, A.L.; Tschumper, G.S.; Watkins, D.L.; Hammer, N.I.
Journal of publication	Inorganics
Year of publication	2019
Journal volume	7
Pages of publication	119
a	6.9398 ± 0.001 Å
b	16.126 ± 0.002 Å
c	18.517 ± 0.003 Å
α	79.34 ± 0.004°
β	80.01 ± 0.004°
γ	89.242 ± 0.004°
Cell volume	2005.2 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0672
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
244942 (current)	2019-12-06	cif/ Adding structures of 1556445 via cif-deposit CGI script.	1556445.cif