Information card for entry 2311881

Structure parameters

• Chemical name: (3-Ferrocenylprop-2-en-1-yl)triphenylphosphonium iodide
• Formula: C31 H28 Fe I P
• Calculated formula: C31 H28 Fe I P
• Title of publication: Selective synthesis of (3-ferrocenylprop-2-en-1-yl)triphenylphosphonium iodide: crystal structure determination of two polymorphs.
• Authors of publication: Bouchene, Rafika; Daran, Jean Claude; Merazig, Hocine; Manoury, Eric; Bouacida, Sofiane
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 5
• Pages of publication: 376 - 381
• a: 10.109 ± 0.0016 Å
• b: 10.6299 ± 0.0015 Å
• c: 25.148 ± 0.004 Å
• α: 90°
• β: 102.868 ± 0.007°
• γ: 90°
• Cell volume: 2634.5 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections included in the refinement: 0.0489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No