Information card for entry 7034169

Structure parameters

• Formula: C27 H28 Fe2 O2 S
• Calculated formula: C27 H28 Fe2 O2 S
• SMILES: C1(CC(=C(CS1(=O)=O)C)C)([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: Synthesis and (spectro)electrochemistry of mixed-valent diferrocenyl-dihydrothiopyran derivatives.
• Authors of publication: Kowalski, Konrad; Karpowicz, Rafał; Mlostoń, Grzegorz; Miesel, Dominique; Hildebrandt, Alexander; Lang, Heinrich; Czerwieniec, Rafał; Therrien, Bruno
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 13
• Pages of publication: 6268 - 6276
• a: 12.7358 ± 0.001 Å
• b: 14.2608 ± 0.0012 Å
• c: 14.4554 ± 0.0011 Å
• α: 103.754 ± 0.006°
• β: 115.357 ± 0.006°
• γ: 92.709 ± 0.006°
• Cell volume: 2271 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1122
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 0.676
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No