Crystallography Open Database

Information card for entry 1519863

1519862 << 1519863 >> 1519864

Preview

Coordinates	1519863.cif

Structure parameters

Formula	C12 H12 Cl8 N8 O P6
Calculated formula	C12 H12 Cl8 N8 O P6
SMILES	c1(ccccc1)NP1(=NP(=NP(=N1)(Cl)Cl)(Cl)Cl)OP1(Nc2ccccc2)=NP(=NP(=N1)(Cl)Cl)(Cl)Cl
Title of publication	C12H12Cl8N8OP6
Authors of publication	Besli, S.; Kilic, A.; Davies, David B.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	303
a	14.6358 ± 0.0002 Å
b	16.3497 ± 0.0002 Å
c	12.3448 ± 0.0001 Å
α	90°
β	107.455 ± 0.001°
γ	90°
Cell volume	2817.98 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0332
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0675
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	1519863.cif
137192	2015-05-22	cif/ Adding structures of 1519863 via cif-deposit CGI script.	1519863.cif