Information card for entry 2221503

Structure parameters

• Chemical name: (<i>S</i>,<i>R</i>,<i>Rp</i>)-<i>N</i>,<i>N</i>-Dimethyl-1-{2-[(1- phenylethyl)aminomethyl]ferrocenyl}ethanamine
• Formula: C23 H30 Fe N2
• Calculated formula: C23 H30 Fe N2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[c]12CN[C@@H](C)c1ccccc1)[C@@H](C)N(C)C
• Title of publication: (<i>S</i>,<i>R</i>,<i>Rp</i>)-<i>N</i>,<i>N</i>-Dimethyl-1-{2-[(1-phenylethyl)aminomethyl]ferrocenyl}ethanamine
• Authors of publication: Zheng, Xiu-Li; Liu, Jin-Ting
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: m432
• a: 7.2081 ± 0.0001 Å
• b: 16.5546 ± 0.0003 Å
• c: 17.6747 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2109.07 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes