Information card for entry 2014638

Structure parameters

• Chemical name: 3-Acetoxy-2-(acetylamino)pyridinium-1-squarate
• Formula: C13 H10 N2 O6
• Calculated formula: C13 H10 N2 O6
• SMILES: C1(C(=O)C(=O)C1=O)=n1cccc(c1NC(=O)C)OC(=O)C
• Title of publication: 3-Acetoxy-2-(acetylamino)pyridinium-1-squarate
• Authors of publication: Uçar, İbrahim; Bulut, Ahmet; Yeşilel, Okan Zafer; Odabaşoglu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o148 - o150
• a: 8.8959 ± 0.0016 Å
• b: 8.9014 ± 0.0016 Å
• c: 8.9288 ± 0.0016 Å
• α: 88.895 ± 0.015°
• β: 87.795 ± 0.015°
• γ: 66.667 ± 0.014°
• Cell volume: 648.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1349
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No