Information card for entry 4324125

Structure parameters

• Formula: C18 H25 N3 O5 P2 S
• Calculated formula: C18 H25 N3 O5 P2 S
• SMILES: S1(=O)(=NP23OCCC=CCCOP(OCCC=CCCO2)(N=3)=N1)c1ccccc1
• Title of publication: Ring-Closing Metathesis Reactions of Terminal Alkene-Derived Cyclic Phosphazenes
• Authors of publication: Dheeraj Kumar; Nem Singh; Karunesh Keshav; Anil J. Elias
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 250 - 260
• a: 15.88 ± 0.006 Å
• b: 8.602 ± 0.003 Å
• c: 16.825 ± 0.007 Å
• α: 90°
• β: 114.43 ± 0.007°
• γ: 90°
• Cell volume: 2092.5 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No