Crystallography Open Database

Information card for entry 1520144

1520143 << 1520144 >> 1520145

Preview

Coordinates	1520144.cif

Structure parameters

Formula	C3 H4 Br Cl4 N4 O4 P3
Calculated formula	C3 H4 Br Cl4 N4 O4 P3
SMILES	C1C(COP2(=NP(=NP(=N2)(Cl)Cl)(Cl)Cl)O1)(N(=O)=O)Br
Title of publication	C3H4BrCl4N4O4P3
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	487
a	13.0288 ± 0.0004 Å
b	12.2797 ± 0.0004 Å
c	18.0331 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2885.11 ± 0.15 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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.	1520144.cif
137585	2015-06-01	cif/ Adding structures of 1520144 via cif-deposit CGI script.	1520144.cif