Information card for entry 2020040

Structure parameters

• Chemical name: (<i>S</i>)-1'-{<i>N</i>-[1-(Anthracen-9-yl)-2-(<i>tert</i>-butylamino)-2-oxoethyl]-<i>N</i>-(4-methoxyphenyl)carbamoyl}ferrocene-1-carboxylic acid dichloromethane disolvate
• Formula: C41 H40 Cl4 Fe N2 O5
• Calculated formula: C41 H40 Cl4 Fe N2 O5
• SMILES: C(=O)([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82C(=O)N(c1ccc(cc1)OC)C(c1c2ccccc2cc2ccccc12)C(=O)NC(C)(C)C)O.C(Cl)Cl.C(Cl)Cl
• Title of publication: Two novel ferrocenyl dipeptide-like compounds generated <i>via</i> the Ugi four-component reaction
• Authors of publication: Shao, Guang-Kui; Zhao, Mei; Wei, Zheng; Ma, Jian-Ping; Guo, Dian-Shun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• a: 14.1963 ± 0.0008 Å
• b: 14.8203 ± 0.0009 Å
• c: 18.7386 ± 0.0009 Å
• α: 90°
• β: 102.663 ± 0.005°
• γ: 90°
• Cell volume: 3846.6 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1111
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes