Crystallography Open Database

Information card for entry 1519818

1519817 << 1519818 >> 1519819

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Coordinates	1519818.cif
External links	PubChem

Structure parameters

Formula	C9 H18 Cl4 N3 O2 P3
Calculated formula	C9 H18 Cl4 N3 O2 P3
SMILES	C1C(COP2(=NP(=NP(=N2)(Cl)Cl)(O1)Cl)Cl)(CC)CCCC
Title of publication	C9H18Cl4N3O2P3
Authors of publication	Kilic, A.; Besli, S.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	317
a	11.4593 ± 0.0002 Å
b	16.8538 ± 0.0002 Å
c	19.0612 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3681.34 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	1519818.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.	1519818.cif
137120	2015-05-21	cif/ Adding structures of 1519818 via cif-deposit CGI script.	1519818.cif