Information card for entry 2312655

Structure parameters

• Chemical name: 1,2,3-Tris[(4-methylbenzene)sulfinyl]ferrocene
• Formula: C31 H28 Fe O3 S3
• Calculated formula: C31 H28 Fe O3 S3
• 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: 7.8298 ± 0.0005 Å
• b: 9.8573 ± 0.0006 Å
• c: 17.4937 ± 0.0011 Å
• α: 93.379 ± 0.002°
• β: 91.12 ± 0.002°
• γ: 98.051 ± 0.002°
• Cell volume: 1334.02 ± 0.14 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No