Information card for entry 2240304

Structure parameters

• Chemical name: 4-(Dimethylamino)pyridinium 4-aminobenzoate dihydrate
• Formula: C14 H21 N3 O4
• Calculated formula: C14 H21 N3 O4
• SMILES: c1(ccc(cc1)C(=O)[O-])N.c1cc(cc[nH+]1)N(C)C.O.O
• Title of publication: Crystal structure of 4-(dimethylamino)pyridinium 4-aminobenzoate dihydrate
• Authors of publication: Thirunavukkarasu, A.; Silambarasan, A.; Kumar, R. Mohan; Umarani, P. R.; Chakkaravarthi, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: o26 - o27
• a: 9.3402 ± 0.0007 Å
• b: 9.7999 ± 0.0007 Å
• c: 10.2132 ± 0.0008 Å
• α: 65.755 ± 0.003°
• β: 69.983 ± 0.002°
• γ: 89.212 ± 0.003°
• Cell volume: 792.08 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0863
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes