Information card for entry 1547182

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 ų
• 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 Fobs: No