Information card for entry 7712940

Structure parameters

• Formula: C35 H59 Cl3 Fe O6 S2 Si2
• Calculated formula: C35 H59 Cl3 Fe O6 S2 Si2
• SMILES: [Fe]12345678([c]9([c]4([cH]3[c]2([cH]19)C(=O)OCC(C)C)S(=O)C(C)(C)C)[Si](C)(C)C)[c]1([c]8([cH]7[c]6([cH]51)C(=O)OCC(C)C)[Si](C)(C)C)S(=O)C(C)(C)C.C(Cl)(Cl)Cl
• Title of publication: From ferrocene to decasubstituted enantiopure ferrocene-1,1'-disulfoxide derivatives.
• Authors of publication: Wen, Min; Erb, William; Mongin, Florence; Hurvois, Jean-Pierre; Halauko, Yury S.; Ivashkevich, Oleg A.; Matulis, Vadim E.; Blot, Marielle; Roisnel, Thierry
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3725 - 3737
• a: 10.7592 ± 0.0016 Å
• b: 20.291 ± 0.003 Å
• c: 10.9077 ± 0.0015 Å
• α: 90°
• β: 111.313 ± 0.004°
• γ: 90°
• Cell volume: 2218.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No