Crystallography Open Database

Information card for entry 1519858

1519857 << 1519858 >> 1519859

Preview

Coordinates	1519858.cif
External links	PubChem

Structure parameters

Formula	C18 H24 N5 O2 P3
Calculated formula	C18 H24 N5 O2 P3
SMILES	P12(OCCCN2)=NP2(OCCCN2)=NP(=N1)(c1ccccc1)c1ccccc1
Title of publication	C18H24N5O2P3
Authors of publication	Davies, David B.; Besli, S.; Kilic, A.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	289
a	10.6006 ± 0.0006 Å
b	9.5629 ± 0.0004 Å
c	19.5682 ± 0.0011 Å
α	90°
β	91.038 ± 0.002°
γ	90°
Cell volume	1983.35 ± 0.18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0947
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.1747
Weighted residual factors for all reflections included in the refinement	0.1925
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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.	1519858.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.	1519858.cif
137187	2015-05-22	cif/ Adding structures of 1519858 via cif-deposit CGI script.	1519858.cif