Information card for entry 2242191

Structure parameters

• Chemical name: 3-Aminopyridinium 1'-carboxyferrocene-1-carboxylate
• Formula: C17 H16 Fe N2 O4
• Calculated formula: C17 H16 Fe N2 O4
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)[O-])[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)O.Nc1c[nH+]ccc1
• Title of publication: Crystal structure of 3-aminopyridinium 1'-carboxyferrocene-1-carboxylate
• Authors of publication: Medved'ko, Aleksei V.; Churakov, Andrei V.; Yu, Haojie; Li, Wang; Vatsadze, Sergey Z.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 6
• Pages of publication: 856 - 858
• a: 13.2246 ± 0.001 Å
• b: 10.304 ± 0.0008 Å
• c: 11.7402 ± 0.0009 Å
• α: 90°
• β: 101.703 ± 0.001°
• γ: 90°
• Cell volume: 1566.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0366
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes