Information card for entry 4507273

Structure parameters

• Common name: 3,4 DAP phosphate
• Chemical name: 3,4 diaminopyridine dihydrogen phosphate
• Formula: C5 H10 N3 O4 P
• Calculated formula: C5 H10 N3 O4 P
• SMILES: P(=O)([O-])(O)O.[nH+]1cc(N)c(N)cc1
• Title of publication: Crystal Structure and Solid-State Properties of 3,4-Diaminopyridine Dihydrogen Phosphate and Their Comparison with Other Diaminopyridine Salts
• Authors of publication: Mahé Nathalie; Nicolaï Béatrice; Allouchi, Hassan; Barrio, Maria; Do, Bernard; Céolin, René; Tamarit, Josep-Lluis; Rietveld, Ivo B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 708
• a: 20.3871 ± 0.0013 Å
• b: 7.7263 ± 0.0002 Å
• c: 14.6064 ± 0.0009 Å
• α: 90°
• β: 128.494 ± 0.01°
• γ: 90°
• Cell volume: 1800.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No