Crystallography Open Database

Information card for entry 1519803

1519802 << 1519803 >> 1519804

Preview

Coordinates	1519803.cif

Structure parameters

Formula	C3 H6 Cl9 N7 O P6
Calculated formula	C3 H6 Cl9 N7 O P6
SMILES	C1CCN(P2(=NP(=NP(=N2)(Cl)Cl)(Cl)Cl)O1)P1(=NP(=NP(=N1)(Cl)Cl)(Cl)Cl)Cl
Title of publication	C3H6Cl9N7OP6
Authors of publication	Kilic, A.; Besli, S.; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	352
a	8.2907 ± 0.0001 Å
b	8.9556 ± 0.0001 Å
c	15.0072 ± 0.0001 Å
α	95.402 ± 0.001°
β	95.11 ± 0.001°
γ	101.334 ± 0.001°
Cell volume	1081.05 ± 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	0.0233
Residual factor for significantly intense reflections	0.0206
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	1.235
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.	1519803.cif
137105	2015-05-21	cif/ Adding structures of 1519803 via cif-deposit CGI script.	1519803.cif