Information card for entry 2005109

Structure parameters

• Chemical name: (α-Ferrocenylphenacyl)triphenylphosphonium iodide
• Formula: C36 H30 Fe I O P
• Calculated formula: C36 H30 Fe I O P
• SMILES: [I].[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)c1ccccc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Racemic (α-Ferrocenylphenacyl)triphenylphosphonium Iodide
• Authors of publication: Ahmed, S. Z.; Glidewell, C.; Ferguson, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1634 - 1636
• a: 16.949 ± 0.002 Å
• b: 17.907 ± 0.002 Å
• c: 19.662 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5967.5 ± 1.3 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1953
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections: 0.1132
• Weighted residual factors for significantly intense reflections: 0.0911
• Goodness-of-fit parameter for all reflections: 0.802
• Goodness-of-fit parameter for significantly intense reflections: 1.151
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No