Crystallography Open Database

Information card for entry 1519861

1519860 << 1519861 >> 1519862

Preview

Coordinates	1519861.cif
External links	PubChem

Structure parameters

Formula	C18 H25 Cl N5 O2 P3
Calculated formula	C18 H25 Cl N5 O2 P3
SMILES	Cl[P@]12=N[P@@](OCCCN2)(=NP(=N1)(c1ccccc1)c1ccccc1)NCCCO
Title of publication	C18H25ClN5O2P3
Authors of publication	Besli, S.; Kilic, A.; Davies, David B.; Coles, Simon J.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	298
a	9.7832 ± 0.0002 Å
b	10.042 ± 0.0002 Å
c	11.5984 ± 0.0002 Å
α	90°
β	109.228 ± 0.001°
γ	90°
Cell volume	1075.9 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1519861.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.	1519861.cif
137190	2015-05-22	cif/ Adding structures of 1519861 via cif-deposit CGI script.	1519861.cif