Information card for entry 2243534

Structure parameters

• Chemical name: [(<i>N</i>,<i>N</i>-Dimethylamino)methyl]ferrocene
• Formula: C13 H17 Fe N
• Calculated formula: C13 H17 Fe N
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[c]7([cH]81)CN(C)C
• Title of publication: Crystal structures of [(<i>N</i>,<i>N</i>-dimethylamino)methyl]ferrocene and (<i>R</i>~p~,<i>R</i>~p~)-bis{2-[(dimethylamino)methyl]ferrocenyl}dimethylsilane
• Authors of publication: Krupp, Anna; Wegge, Jessica; Otte, Felix; Kleinheider, Johannes; Wall, Helene; Strohmann, Carsten
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 9
• Pages of publication: 1437 - 1441
• a: 5.6777 ± 0.0003 Å
• b: 23.0873 ± 0.0015 Å
• c: 8.7206 ± 0.0006 Å
• α: 90°
• β: 90.59 ± 0.002°
• γ: 90°
• Cell volume: 1143.06 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes