Information card for entry 4071895

Structure parameters

• Formula: C17 H21 Fe N O2
• Calculated formula: C17 H21 Fe N O2
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@H](C)C[C@@H]([NH+](C)C)[c]15[cH]6[cH]7[cH]8[c]91C(=O)[O-]
• Title of publication: Ferrocene-Derived Bioorganometallic Chemistry: Preparation of a [3]Ferrocenophane γ-Amino Acid for Use in Peptide Synthesis
• Authors of publication: Tebben, Ludger; Bussmann, Kathrin; Hegemann, Michael; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 17
• Pages of publication: 4269
• a: 7.3992 ± 0.0001 Å
• b: 12.9482 ± 0.0003 Å
• c: 15.2689 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1462.86 ± 0.05 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No