Information card for entry 2017801

Structure parameters

• Common name: Methyl-1'-aminoferrocene-1-carboxylate
• Chemical name: Methyl 1'-aminoferrocene-1-carboxylate
• Formula: C12 H13 Fe N O2
• Calculated formula: C12 H13 Fe N O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)N)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)OC
• Title of publication: Ferrocene compounds: methyl 1'-aminoferrocene-1-carboxylate
• Authors of publication: Förster, Christoph; Siebler, Daniel; Heinze, Katja
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: m235 - m237
• a: 13.72031 ± 0.00018 Å
• b: 7.34436 ± 0.0001 Å
• c: 11.04962 ± 0.00014 Å
• α: 90°
• β: 106.12 ± 0.0007°
• γ: 90°
• Cell volume: 1069.66 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes