Information card for entry 2231653

Structure parameters

• Chemical name: Propane-1,3-diaminium bis(pyridine-4-carboxylate) monohydrate
• Formula: C15 H22 N4 O5
• Calculated formula: C15 H22 N4 O5
• Title of publication: Propane-1,3-diaminium bis(pyridine-4-carboxylate) monohydrate
• Authors of publication: Brito, Iván; Vallejos, Javier; Cárdenas, Alejandro; López-Rodríguez, Matías
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2423
• a: 15.36 ± 0.003 Å
• b: 12.508 ± 0.003 Å
• c: 10.593 ± 0.002 Å
• α: 90°
• β: 122.67 ± 0.03°
• γ: 90°
• Cell volume: 1713.2 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes