Information card for entry 4069720

Structure parameters

• Chemical name: 1-ferrocenyl-2-[3-(methoxyphenyl)thio]ethanone
• Formula: C19 H18 Fe O2 S
• Calculated formula: C19 H18 Fe O2 S
• SMILES: [Fe]12345678([cH]9[cH]4[c]8(C(=O)CSc4cccc(OC)c4)[cH]7[cH]29)[cH]2[cH]1[cH]5[cH]6[cH]32
• Title of publication: Synthesis and Characterization of New Organometallic Benzo[b]thiophene Derivatives with Potential Antitumor Properties
• Authors of publication: Ferreira, André P.; da Silva, João L. Ferreira; Duarte, M. Teresa; da Piedade, M. Fátima Minas; Robalo, M. Paula; Harjivan, Shrika G.; Marzano, Cristina; Gandin, Valentina; Marques, M. Matilde
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 18
• Pages of publication: 5412
• a: 21.5959 ± 0.0008 Å
• b: 7.357 ± 0.0003 Å
• c: 10.2431 ± 0.0003 Å
• α: 90°
• β: 97.571 ± 0.002°
• γ: 90°
• Cell volume: 1613.25 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No