Crystallography Open Database

Information card for entry 1519829

1519828 << 1519829 >> 1519830

Preview

Coordinates	1519829.cif
External links	PubChem

Structure parameters

Formula	C18 H24 N5 O2 P3 S2
Calculated formula	C18 H24 N5 O2 P3 S2
SMILES	c1(ccccc1)SP1(=NP2(=NP3(=N1)NCCCO3)NCCCO2)Sc1ccccc1
Title of publication	C18H24N5O2P3S2
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	312
a	11.4892 ± 0.0001 Å
b	11.4892 ± 0.0001 Å
c	16.7646 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2212.96 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0299
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0572
Weighted residual factors for all reflections included in the refinement	0.0583
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.	1519829.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.	1519829.cif
137131	2015-05-21	cif/ Adding structures of 1519829 via cif-deposit CGI script.	1519829.cif