Crystallography Open Database

Information card for entry 1519842

1519841 << 1519842 >> 1519843

Preview

Coordinates	1519842.cif

Structure parameters

Formula	C16 H25 Cl3 N5 P3
Calculated formula	C16 H25 Cl3 N5 P3
SMILES	c1(ccccc1)P1(=NP(=NP(=N1)(Cl)Cl)(N1CCCCC1)Cl)N1CCCCC1
Title of publication	C16H25Cl3N5P3
Authors of publication	Shaw, R.A.; Davies, David B.; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	305
a	9.4791 ± 0.0002 Å
b	10.2283 ± 0.0002 Å
c	11.4144 ± 0.0003 Å
α	88.423 ± 0.002°
β	78.172 ± 0.002°
γ	79.694 ± 0.002°
Cell volume	1065.66 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0818
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
176428 (current)	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.	1519842.cif
137144	2015-05-21	cif/ Adding structures of 1519842 via cif-deposit CGI script.	1519842.cif