Crystallography Open Database

Information card for entry 1547182

Preview

Coordinates	1547182.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H6 Cl4 N3 O2 P3
Calculated formula	C3 H6 Cl4 N3 O2 P3
SMILES	ClP1(Cl)=NP(Cl)(Cl)=NP2(OCCCO2)=N1
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	10.666 ± 0.002 Å
b	13.489 ± 0.003 Å
c	8.8593 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1274.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0933
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
200922 (current)	2017-09-15	cif/ Adding structures of 1547182 via cif-deposit CGI script.	1547182.cif