Information card for entry 2015086

Structure parameters

• Chemical name: β-2-aminopyridinium dihydrogenphosphate
• Formula: C5 H9 N2 O4 P
• Calculated formula: C5 H9 N2 O4 P
• SMILES: P(=O)(O)(O)[O-].c1cccc([nH+]1)N
• Title of publication: A second polymorph of 2-aminopyridinium dihydrogenphosphate
• Authors of publication: Demir, Selcuk; Yilmaz, Veysel T.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o565 - o567
• a: 9.0502 ± 0.0012 Å
• b: 4.526 ± 0.0003 Å
• c: 9.9697 ± 0.0011 Å
• α: 90°
• β: 98.576 ± 0.004°
• γ: 90°
• Cell volume: 403.8 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No