Crystallography Open Database

Information card for entry 1519862

1519861 << 1519862 >> 1519863

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Coordinates	1519862.cif
External links	PubChem

Structure parameters

Formula	C15 H17 Cl2 N4 O P3
Calculated formula	C15 H17 Cl2 N4 O P3
SMILES	C1CCNP2(=NP(c3ccccc3)(c3ccccc3)=NP(=N2)(Cl)Cl)O1
Title of publication	C15H17Cl2N4OP3
Authors of publication	Besli, S.; Kilic, A.; Davies, David B.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	302
a	9.4197 ± 0.0001 Å
b	9.4197 ± 0.0001 Å
c	42.348 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3757.57 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0886
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.1695
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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.	1519862.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.	1519862.cif
137191	2015-05-22	cif/ Adding structures of 1519862 via cif-deposit CGI script.	1519862.cif