Crystallography Open Database

Information card for entry 1547181

Preview

Coordinates	1547181.cif
Original paper (by DOI)	HTML

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	Characterisation of temperature-dependent phase transitions in 2,2-trimethylenedioxy- 4,4,6,6-tetrachlorocyclotriphosphazene, N3P3Cl4[O(CH2)3O]
Authors of publication	Simon J Coles; David B Davies; Michael B Hursthouse; Susanne L Huth; Adem Kilic; Mark E Light; Marianne Odlyha; John S Rutherford; Robert A Shaw; Aylin Uslu
Journal of publication	Chemistry Central Journal
Year of publication	2007
Journal volume	1
Pages of publication	20
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
200921 (current)	2017-09-15	cif/ Adding structures of 1547181 via cif-deposit CGI script.	1547181.cif