Information card for entry 4312076

Structure parameters

• Formula: C27 H30 N3 O3 P3 S3
• Calculated formula: C27 H30 N3 O3 P3 S3
• SMILES: P1(=NP(=NP(=N1)(CSC(=O)C)c1ccccc1)(CSC(=O)C)c1ccccc1)(CSC(=O)C)c1ccccc1
• Title of publication: Synthesis and Structure of Nongeminally Substituted Cyclic Phosphazenes with Haloalkyl and Thioester Functional Groups
• Authors of publication: June-Ho Jung; Srinagesh K. Potluri; Hongming Zhang; Patty Wisian-Neilson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7784 - 7791
• a: 11.389 ± 0.001 Å
• b: 11.623 ± 0.001 Å
• c: 14.291 ± 0.001 Å
• α: 101.409 ± 0.004°
• β: 101.971 ± 0.005°
• γ: 118.379 ± 0.004°
• Cell volume: 1528.6 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No