Information card for entry 4310811

Structure parameters

• Formula: C14 H20 Br3 N4 O2 P
• Calculated formula: C14 H20 Br3 N4 O2 P
• SMILES: Br[Br-]Br.P(=O)([O-])([n+]1ccc(cc1)N(C)C)[n+]1ccc(cc1)N(C)C
• Title of publication: Base-Induced Dismutation of POCl3 and POBr3: Synthesis and Structure of Ligand-Stabilized Dioxophosphonium Cations
• Authors of publication: Pavel Rovnaník; Libor Kapička; Jan Taraba; Miloš Černík
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 2435 - 2442
• a: 13.406 ± 0.003 Å
• b: 12.932 ± 0.003 Å
• c: 11.024 ± 0.002 Å
• α: 90°
• β: 93.77 ± 0.03°
• γ: 90°
• Cell volume: 1907.1 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.083
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No