Information card for entry 2311880

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
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
• 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: 10.6203 ± 0.0012 Å
• b: 11.8441 ± 0.0013 Å
• c: 12.3126 ± 0.0013 Å
• α: 99.255 ± 0.006°
• β: 100.973 ± 0.005°
• γ: 111.584 ± 0.005°
• Cell volume: 1367.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No