Information card for entry 4312080

Structure parameters

• Formula: C21 H23 Br N3 P3
• Calculated formula: C21 H23 Br N3 P3
• SMILES: BrCP1(=NP(=NP(=N1)(C)c1ccccc1)(C)c1ccccc1)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: 8.867 ± 0.001 Å
• b: 12.671 ± 0.001 Å
• c: 20.352 ± 0.002 Å
• α: 90°
• β: 92.183 ± 0.009°
• γ: 90°
• Cell volume: 2285 ± 0.4 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: 0.164
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.186
• Weighted residual factors for all reflections included in the refinement: 0.216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No