Information card for entry 4312081

Structure parameters

• Formula: C21 H22 Br2 N3 P3
• Calculated formula: C21 H22 Br2 N3 P3
• SMILES: P1(=NP(=NP(=N1)(C)c1ccccc1)(CBr)c1ccccc1)(CBr)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: 10.9206 ± 0.0006 Å
• b: 12.6846 ± 0.0009 Å
• c: 17.7519 ± 0.0016 Å
• α: 90°
• β: 105.31 ± 0.007°
• γ: 90°
• Cell volume: 2371.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No