Information card for entry 7712941

Structure parameters

• Formula: C27 H28 Fe O2 S
• Calculated formula: C27 H28 Fe O2 S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[c]7([c]81S(=O)C(C)(C)C)C(O)(c1ccccc1)c1ccccc1
• 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: 9.1285 ± 0.0003 Å
• b: 9.1285 Å
• c: 27.3023 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2275.09 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No