Crystallography Open Database

Information card for entry 1519605

1519604 << 1519605 >> 1519606

Preview

Coordinates	1519605.cif
External links	PubChem

Structure parameters

Formula	C11 H24 Cl3 N4 O5 P3
Calculated formula	C11 H24 Cl3 N4 O5 P3
SMILES	C1COCCOCCOCCOP2(=NP(=NP(=N2)(Cl)Cl)(O1)Cl)NC(C)C
Title of publication	C11H24Cl3N4O5P3
Authors of publication	Shaw, Robert. A.; Davies, David B.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2004
Pages of publication	875
a	12.342 ± 0.003 Å
b	14.132 ± 0.003 Å
c	12.611 ± 0.003 Å
α	90°
β	90.835 ± 0.018°
γ	90°
Cell volume	2199.3 ± 0.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0822
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1452
Weighted residual factors for all reflections included in the refinement	0.1592
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	1519605.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.	1519605.cif
136213	2015-05-13	cif/ Adding structures of 1519605 via cif-deposit CGI script.	1519605.cif