Crystallography Open Database

Information card for entry 1520266

1520265 << 1520266 >> 1520267

Preview

Coordinates	1520266.cif

Structure parameters

Formula	C6 H12 Cl6 N6 O4 P6
Calculated formula	C6 H12 Cl6 N6 O4 P6
SMILES	C1CC[O]2[P@@]3(=N[P@](=NP(=N3)(Cl)Cl)(Cl)[O]3CCCO[P@]43=N[P@@]2(=NP(=N4)(Cl)Cl)Cl)O1
Title of publication	C6H12Cl6N6O4P6
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Davies, David B.; Kilic, Adem
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	408
a	8.0877 ± 0.0002 Å
b	8.4452 ± 0.0002 Å
c	9.3069 ± 0.0002 Å
α	104.517 ± 0.001°
β	101.38 ± 0.001°
γ	114.951 ± 0.001°
Cell volume	523.64 ± 0.02 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	0.0312
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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.	1520266.cif
137896	2015-06-04	cif/ Adding structures of 1520266 via cif-deposit CGI script.	1520266.cif