Crystallography Open Database

Information card for entry 1520142

1520141 << 1520142 >> 1520143

Preview

Coordinates	1520142.cif

Structure parameters

Formula	C7 H14 Cl4 N3 O2 P3
Calculated formula	C7 H14 Cl4 N3 O2 P3
SMILES	C1C(COP2(=NP(=NP(=N2)(Cl)Cl)(Cl)Cl)O1)(CC)CC
Title of publication	C7H14Cl4N3O2P3
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Davies, David B.; Kilic, A.; Uslu, A.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	480
a	8.0334 ± 0.0001 Å
b	10.0791 ± 0.0002 Å
c	11.1829 ± 0.0003 Å
α	97.451 ± 0.001°
β	111.006 ± 0.001°
γ	103.992 ± 0.001°
Cell volume	796.48 ± 0.03 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	0.0318
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0678
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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.	1520142.cif
137583	2015-06-01	cif/ Adding structures of 1520142 via cif-deposit CGI script.	1520142.cif