Information card for entry 7129580

Structure parameters

• Formula: C14 H18 Fe O S
• Calculated formula: C14 H18 Fe O S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81S(=O)C(C)(C)C
• Title of publication: Enantiopure ferrocene-1,2-disulfoxides: synthesis and reactivity
• Authors of publication: Wen, Min; Erb, William; Mongin, Florence; Blot, Marielle; Roisnel, Thierry
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 5.928 ± 0.0004 Å
• b: 9.8602 ± 0.0007 Å
• c: 22.3535 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1306.59 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No