Information card for entry 2228281

Structure parameters

• Chemical name: Piperidinium <i>N</i>-(ferrocenylcarbonyl)glycinate
• Formula: C18 H24 Fe N2 O3
• Calculated formula: C18 H24 Fe N2 O3
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)NCC(=O)[O-])[cH]1[cH]8[cH]7[cH]6[cH]51.[NH2+]1CCCCC1
• Title of publication: Piperidinium <i>N</i>-(ferrocenylcarbonyl)glycinate
• Authors of publication: Štěpnička, Petr; Zábranský, Martin; Císařová, Ivana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1506 - m1507
• a: 13.9055 ± 0.0004 Å
• b: 7.615 ± 0.0002 Å
• c: 16.5968 ± 0.0005 Å
• α: 90°
• β: 105.78 ± 0.002°
• γ: 90°
• Cell volume: 1691.21 ± 0.08 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: 0.0385
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes