Information card for entry 2237788

Structure parameters

• Common name: 3,4-Diaminopyridinium hydrogen malonate
• Chemical name: 3,4-Diaminopyridinium 2-carboxyethanoate
• Formula: C8 H11 N3 O4
• Calculated formula: C8 H11 N3 O4
• SMILES: [nH+]1cc(N)c(N)cc1.O=C([O-])CC(=O)O
• Title of publication: 3,4-Diaminopyridinium hydrogen malonate
• Authors of publication: Thapa, Surendra; Draguta, Sergiu; Sandhu, Bhupinder; Antipin, Mikhail Yu.; Timofeeva, Tatiana V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o670
• a: 8.7761 ± 0.0018 Å
• b: 5.088 ± 0.001 Å
• c: 10.636 ± 0.002 Å
• α: 90°
• β: 101.381 ± 0.004°
• γ: 90°
• Cell volume: 465.59 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes