Information card for entry 2210751

Structure parameters

• Chemical name: Bis(2,6-diaminopyridinium) oxalate dihydrate
• Formula: C12 H20 N6 O6
• Calculated formula: C12 H20 N6 O6
• SMILES: c1(cccc([nH+]1)N)N.C(=O)(C(=O)[O-])[O-].O.c1(cccc([nH+]1)N)N.O
• Title of publication: Bis(2,6-diaminopyridinium) oxalate dihydrate
• Authors of publication: Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4543 - o4544
• a: 8.0068 ± 0.0006 Å
• b: 15.4788 ± 0.0008 Å
• c: 7.025 ± 0.0005 Å
• α: 90°
• β: 114.531 ± 0.006°
• γ: 90°
• Cell volume: 792.06 ± 0.1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes