Crystallography Open Database

Information card for entry 1519807

1519806 << 1519807 >> 1519808

Preview

Coordinates	1519807.cif

Structure parameters

Formula	C9 H18 Cl4 N3 O2 P3
Calculated formula	C9 H18 Cl4 N3 O2 P3
SMILES	C1C(COP2(=NP(=NP(=N2)(Cl)Cl)(O1)Cl)Cl)(CC)CCCC
Title of publication	C9H18Cl4N3O2P3
Authors of publication	Kilic, A.; Besli, S.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	318
a	8.2012 ± 0.0001 Å
b	9.0665 ± 0.0001 Å
c	12.8131 ± 0.0001 Å
α	83.344 ± 0.001°
β	84.013 ± 0.001°
γ	72.53 ± 0.001°
Cell volume	900.23 ± 0.017 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0256
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.063
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	1519807.cif
137109	2015-05-21	cif/ Adding structures of 1519807 via cif-deposit CGI script.	1519807.cif