Crystallography Open Database

Information card for entry 1519587

1519586 << 1519587 >> 1519588

Preview

Coordinates	1519587.cif
External links	PubChem

Structure parameters

Formula	C11 H23 Cl2 N4 O6 P3
Calculated formula	C11 H23 Cl2 N4 O6 P3
SMILES	C1CCNP2(=N[P@@]3(=N[P@](=N2)(OCCOCCOCCOCCO3)Cl)Cl)O1
Title of publication	2,2-(3'-amino-1'-propanoxy)-4,6-oxy(tetraethyleneoxy)-4,6- dichlorocyclotriphosphazatriene
Authors of publication	Hursthouse, Michael B.; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2004
Pages of publication	147
a	13.648 ± 0.003 Å
b	17.348 ± 0.003 Å
c	33.734 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	7987 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1038
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	1519587.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.	1519587.cif
136195	2015-05-13	cif/ Adding structures of 1519587 via cif-deposit CGI script.	1519587.cif