Information card for entry 4347246

Structure parameters

• Formula: C24 H26 Fe2 S2
• Calculated formula: C24 H26 Fe2 S2
• SMILES: [Fe]12345678([c]9(CCSSCC[c]%10%11[Fe]%12%13%14%15%16%17%18([cH]%10[cH]%12[cH]%13[cH]%11%14)[cH]%10[cH]%15[cH]%16[cH]%17[cH]%18%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: A DFT-Elucidated Comparison of the Solution-Phase and SAM Electrochemical Properties of Short-Chain Mercaptoalkylferrocenes: Synthetic and Spectroscopic Aspects, and the Structure of Fc-CH2CH2-S-S-CH2CH2-Fc.
• Authors of publication: Lewtak, Jan P.; Landman, Marilé; Fernández, Israel; Swarts, Jannie C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 2584 - 2596
• a: 5.794 ± 0.013 Å
• b: 12.06 ± 0.03 Å
• c: 16.07 ± 0.04 Å
• α: 111.24 ± 0.12°
• β: 92.08 ± 0.09°
• γ: 93.43 ± 0.11°
• Cell volume: 1043 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No