Crystallography Open Database

Information card for entry 1519840

1519839 << 1519840 >> 1519841

Preview

Coordinates	1519840.cif

Structure parameters

Formula	C3 H6 Cl4 N3 O2 P3
Calculated formula	C3 H6 Cl4 N3 O2 P3
SMILES	C1CCOP2(=NP(=NP(=N2)(Cl)Cl)(Cl)Cl)O1
Title of publication	2,2-trimethylenedioxy-4,4,6,6-tetrachlorocyclotriphosphazene
Authors of publication	Kilic, A.; Odlyha, M.; Uslu, A.; Davies, David B.; Shaw, R.A.; Light, Mark E.; Coles, Simon J.; Huth, Susanne. L.; Hursthouse, Michael B.; Rutherford, J.S.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	300
a	13.4804 ± 0.0014 Å
b	10.6442 ± 0.0009 Å
c	8.8479 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1269.6 ± 0.2 Å³
Cell temperature	274 ± 2 K
Ambient diffraction temperature	274 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0905
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	1519840.cif
137142	2015-05-21	cif/ Adding structures of 1519840 via cif-deposit CGI script.	1519840.cif