Crystallography Open Database

Information card for entry 1519338

1519337 << 1519338 >> 1519339

Preview

Coordinates	1519338.cif
External links	PubChem

Structure parameters

Formula	C20 H14 F4 I2 N4 O2
Calculated formula	C20 H14 F4 I2 N4 O2
SMILES	Ic1c(F)c(F)c(I)c(F)c1F.O=C(NCc1cnccc1)C(=O)NCc1cnccc1
Title of publication	C20H14F4N4I2O2
Authors of publication	Plater, John M. J.; Gelbrich, Thomas; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	828
a	5.0297 ± 0.0001 Å
b	10.2309 ± 0.0004 Å
c	11.1 ± 0.0004 Å
α	78.063 ± 0.001°
β	79.047 ± 0.002°
γ	83.871 ± 0.002°
Cell volume	547.3 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519338.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519338.cif
135689	2015-05-07	cif/ Adding structures of 1519338 via cif-deposit CGI script.	1519338.cif