Information card for entry 2232155

Structure parameters

• Chemical name: (<i>R</i>)-<i>N</i>-(Ferrocenylmethyl)-1-hydroxy-3-phenylpropan-2-aminium (<i>E</i>)-but-2-enoate
• Formula: C24 H29 Fe N O3
• Calculated formula: C24 H29 Fe N O3
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C[NH2+][C@@H](CO)Cc1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81.O=C([O-])/C=C/C
• Title of publication: (<i>R</i>)-<i>N</i>-(Ferrocenylmethyl)-1-hydroxy-3-phenylpropan-2-aminium (<i>E</i>)-but-2-enoate
• Authors of publication: Štěpnička, Petr; Císařová, Ivana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: m1619 - m1620
• a: 5.973 ± 0.0002 Å
• b: 15.3905 ± 0.0003 Å
• c: 11.7713 ± 0.0004 Å
• α: 90°
• β: 100.499 ± 0.0013°
• γ: 90°
• Cell volume: 1063.99 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes