Information card for entry 2009097

Structure parameters

• Chemical name: 4-Methylpiperidinium 4-Methylpyridine-N-carboxylate Monohydrate
• Formula: C13 H28 N2 O3
• Calculated formula: C13 H28 N2 O3
• SMILES: [NH2+]1CCC(CC1)C.O.[O-]C(=O)N1CCC(CC1)C
• Title of publication: Hydrogen bonding in two piperidinium derivatives
• Authors of publication: Freytag, Matthias; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1874 - 1877
• a: 9.1378 ± 0.001 Å
• b: 10.9924 ± 0.0014 Å
• c: 30.58 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3071.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.797
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes