Crystallography Open Database

Information card for entry 1519871

1519870 << 1519871 >> 1519872

Preview

Coordinates	1519871.cif
External links	PubChem

Structure parameters

Formula	C6 H4 Cl4 F8 N3 O2 P3
Calculated formula	C6 H4 Cl4 F8 N3 O2 P3
SMILES	C1C(C(C(C(COP2(=NP(=NP(=N2)(Cl)Cl)(O1)Cl)Cl)(F)F)(F)F)(F)F)(F)F
Title of publication	C6H4Cl4F8N3O2P3
Authors of publication	Davies, David B.; Kilic, A.; Besli, S.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	267
a	6.0475 ± 0.0004 Å
b	27.1376 ± 0.0015 Å
c	10.4986 ± 0.0007 Å
α	90°
β	96.177 ± 0.003°
γ	90°
Cell volume	1712.97 ± 0.19 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.0771
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1287
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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.	1519871.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519871.cif
137204	2015-05-22	cif/ Adding structures of 1519871 via cif-deposit CGI script.	1519871.cif