Information card for entry 2017197

Structure parameters

• Chemical name: 4-aminopyridinium 4-aminobenzoate dihydrate
• Formula: C12 H17 N3 O4
• Calculated formula: C12 H17 N3 O4
• SMILES: c1(ccc(cc1)C(=O)[O-])N.c1(cc[nH+]cc1)N.O.O
• Title of publication: 4-Aminopyridinium 4-aminobenzoate dihydrate and 4-aminopyridinium nicotinate
• Authors of publication: Jebas, Samuel Robinson; Sinthiya, A.; Ravindran Durai Nayagam, B.; Schollmeyer, Dieter; Raj, S. Alfred Cecil
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o361 - o364
• a: 18.9692 ± 0.0018 Å
• b: 7.8092 ± 0.0004 Å
• c: 19.5944 ± 0.0019 Å
• α: 90°
• β: 112.213 ± 0.004°
• γ: 90°
• Cell volume: 2687.2 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No