Information card for entry 1547180

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: 13.3686 ± 0.0005 Å
• b: 10.4704 ± 0.0004 Å
• c: 8.7799 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1228.96 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0286
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No