Information card for entry 4310810

Structure parameters

• Formula: C16 H23 Cl N5 O2 P
• Calculated formula: C16 H23 Cl N5 O2 P
• SMILES: P(=O)([O-])([n+]1ccc(cc1)N(C)C)[n+]1ccc(cc1)N(C)C.[Cl-].N#CC
• 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: 8.91 ± 0.002 Å
• b: 10.128 ± 0.002 Å
• c: 10.282 ± 0.002 Å
• α: 89.47 ± 0.03°
• β: 82.93 ± 0.03°
• γ: 89.03 ± 0.03°
• Cell volume: 920.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0374
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No