Information card for entry 2019166

Structure parameters

• Common name: isonipecotamide adipate dihydrate
• Chemical name: Bis(4-carbamoylpiperidinium) butane-1,4-dicarboxylate dihydrate
• Formula: C18 H38 N4 O8
• Calculated formula: C18 H38 N4 O8
• SMILES: C(=O)(CCCCC(=O)[O-])[O-].O.C(=O)(N)C1CC[NH2+]CC1.C1CC(CC[NH2+]1)C(=O)N.O
• Title of publication: Three-dimensional hydrogen-bonded structures in the hydrated proton-transfer salts of isonipecotamide with the dicarboxylic oxalic and adipic acid homologues
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: 1192 - 1195
• a: 5.8454 ± 0.0004 Å
• b: 7.7696 ± 0.0005 Å
• c: 13.0987 ± 0.0007 Å
• α: 75.336 ± 0.005°
• β: 81.763 ± 0.005°
• γ: 78.448 ± 0.005°
• Cell volume: 561.16 ± 0.06 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No