Information card for entry 2312656

Structure parameters

• Chemical name: 1,2,3,4-Tetrakis[(4-methylbenzene)sulfinyl]ferrocene ethyl acetate 0.75-solvate
• Formula: C41 H40 Fe O5.5 S4
• Calculated formula: C41 H40 Fe O5.5 S4
• Title of publication: Molecular and crystal structures of six poly(arylsulfinyl)- and poly(arylsulfanyl)ferrocenes.
• Authors of publication: Blockhaus, Tobias; Sünkel, Karlheinz
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 11
• a: 12.8893 ± 0.0007 Å
• b: 8.2225 ± 0.0004 Å
• c: 36.5 ± 0.002 Å
• α: 90°
• β: 97.106 ± 0.002°
• γ: 90°
• Cell volume: 3838.6 ± 0.4 ų
• Cell temperature: 107 ± 2 K
• Ambient diffraction temperature: 107 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No