Crystallography Open Database

Information card for entry 1519339

1519338 << 1519339 >> 1519340

Preview

Coordinates	1519339.cif
External links	PubChem

Structure parameters

Formula	C25 H14 F8 I4 N4 O
Calculated formula	C25 H14 F8 I4 N4 O
SMILES	Ic1c(F)c(F)c(I)c(F)c1F.Ic1c(F)c(F)c(I)c(F)c1F.O=C(NCc1ncccc1)NCc1ncccc1
Title of publication	C13H14N4O . 2C4F4I
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	829
a	25.1399 ± 0.0009 Å
b	4.5715 ± 0.0001 Å
c	25.8949 ± 0.0012 Å
α	90°
β	92.376 ± 0.0015°
γ	90°
Cell volume	2973.47 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0556
Weighted residual factors for all reflections included in the refinement	0.0606
Goodness-of-fit parameter for all reflections included in the refinement	0.923
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.	1519339.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.	1519339.cif
135690	2015-05-07	cif/ Adding structures of 1519339 via cif-deposit CGI script.	1519339.cif