Information card for entry 2214536

Structure parameters

• Chemical name: 3,4-Diaminopyridinium hydrogen squarate
• Formula: C9 H9 N3 O4
• Calculated formula: C9 H9 N3 O4
• SMILES: [nH+]1ccc(N)c(N)c1.C1(=O)C(=O)C(O)=C1[O-]
• Title of publication: 3,4-Diaminopyridinium hydrogen squarate
• Authors of publication: Bojidarka Koleva; Tsanko Tsanev; Tsonko Kolev; Heike Mayer-Figge; William S. Sheldrick
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3356 - o3356
• a: 10.069 ± 0.002 Å
• b: 7.1925 ± 0.0014 Å
• c: 13.48 ± 0.003 Å
• α: 90°
• β: 96.56 ± 0.03°
• γ: 90°
• Cell volume: 969.8 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0968
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes