Information card for entry 4314092

Structure parameters

• Chemical name: 1',1'''-bis((S)-2-phenylbutyl)-1,1''- biferrocenium pentaiodide
• Formula: C40 H42 Fe2 I5
• Calculated formula: C40 H42 Fe2 I5
• SMILES: I[I-]I.II.[Fe]12345678([c]9([c]%10%11[Fe]%12%13%14%15%16%17%18([cH]%10[cH]%12[cH]%13[cH]%11%14)[c]%10([cH]%18[cH]%17[cH]%16[cH]%15%10)C[C@H](CC)c%10ccccc%10)[cH]1[cH]2[cH]3[cH]49)[c]1([cH]8[cH]7[cH]6[cH]51)C[C@H](CC)c1ccccc1
• Title of publication: Mixed-Valence State of Optically Active 1',1'''-Bis(2-phenylbutyl)-1,1''-biferrocenium Pentaiodide: Effects of Cation Symmetry and Intermolecular Interaction on Trapped-/Detrapped-Valence States
• Authors of publication: Takashi Oda; Satoru Nakashima; Tsutomu Okuda
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5376 - 5383
• a: 12.014 ± 0.0002 Å
• b: 10.917 ± 0.0002 Å
• c: 16.89 ± 0.0005 Å
• α: 90°
• β: 110.525 ± 0.001°
• γ: 90°
• Cell volume: 2074.61 ± 0.08 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 5.513
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No