Information card for entry 4069721

Structure parameters

• Chemical name: [3-ferrocenyl-6-methoxy-benzo[b]thiophen-2-yl]-[4-(pyrrolidin-1-yl)methylphenyl]methanone
• Formula: C31 H29 Fe N O2 S
• Calculated formula: C31 H29 Fe N O2 S
• SMILES: COc1cc2sc(c([c]34[cH]5[Fe]6789%10%113([cH]3[cH]7[cH]%11[cH]%10[cH]93)[cH]4[cH]8[cH]56)c2cc1)C(=O)c1ccc(CN2CCCC2)cc1
• 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: 14.766 ± 0.006 Å
• b: 10.181 ± 0.004 Å
• c: 32.864 ± 0.014 Å
• α: 90°
• β: 100.552 ± 0.018°
• γ: 90°
• Cell volume: 4857 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0845
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No