Information card for entry 4110678

Structure parameters

• Common name: ethyltris(2-furyl)phosphonium iodide
• Formula: C14 H14 I O3 P
• Calculated formula: C14 H14 I O3 P
• SMILES: [I-].[P+](c1occc1)(c1occc1)(c1occc1)CC
• 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: 10.3806 ± 0.0012 Å
• b: 14.7084 ± 0.0016 Å
• c: 11.1375 ± 0.0012 Å
• α: 90°
• β: 112.29 ± 0.002°
• γ: 90°
• Cell volume: 1573.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0297
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No