Information card for entry 7115967

Structure parameters

• Formula: C27 H24 Fe O2
• Calculated formula: C27 H24 Fe O2
• SMILES: [Fe]12345678([cH]9[cH]2[c]3([C@H](C(C(=O)c2ccccc2)C(=O)c2ccccc2)C)[cH]4[cH]19)[cH]1[cH]5[cH]7[cH]8[cH]61
• Title of publication: Direct enantiospecific substitution of primary alpha-aminoalkylferrocenes via Lewis acid-catalyzed C-N bond cleavage
• Authors of publication: Meng-Guang Zhou; Wen-Zhao Zhang; Shi-Kai Tian
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 14531
• a: 5.8706 ± 0.0002 Å
• b: 24.6518 ± 0.0007 Å
• c: 14.8502 ± 0.0006 Å
• α: 90°
• β: 90.859 ± 0.003°
• γ: 90°
• Cell volume: 2148.89 ± 0.13 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No