Information card for entry 4110680

Structure parameters

• Common name: ethylbis(2-furyl)phenylphosphonium iodide
• Formula: C16 H16 I O2 P
• Calculated formula: C16 H16 I O2 P
• SMILES: c1(ccco1)[P+](c1ccco1)(c1ccccc1)CC.[I-]
• Title of publication: Electronic Properties of Furyl Substituents at Phosphorus and Their Influence on 31P NMR Chemical Shifts
• Authors of publication: Marco Ackermann; Aurelia Pascariu; Thomas Höcher; Hans-Ullrich Siehl; Stefan Berger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 8434 - 8440
• a: 14.283 ± 0.002 Å
• b: 11.5693 ± 0.0017 Å
• c: 20.138 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3327.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No