Crystallography Open Database

Information card for entry 1519991

1519990 << 1519991 >> 1519992

Preview

Coordinates	1519991.cif
External links	PubChem

Structure parameters

Formula	C9 H10 Cl4 N3 O2 P3
Calculated formula	C9 H10 Cl4 N3 O2 P3
SMILES	C1C(COP2(=NP(=NP(=N2)(Cl)Cl)(Cl)Cl)O1)c1ccccc1
Title of publication	C9H10Cl4N3O2P3
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Davies, David B.; Kilic, A.; Uslu, A.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	486
a	23.2125 ± 0.0007 Å
b	9.1684 ± 0.0002 Å
c	7.6006 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1617.57 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0657
Weighted residual factors for all reflections included in the refinement	0.0684
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	1519991.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.	1519991.cif
137375	2015-05-26	cif/ Adding structures of 1519991 via cif-deposit CGI script.	1519991.cif