Information card for entry 3000009

Structure parameters

• Common name: 3,4-diaminopyridin-1-ium dihydrogen phosphate
• Formula: C5 H10 N3 O4 P
• Calculated formula: C5 H10 N3 O4 P
• SMILES: n1cc(N)c(N)cc1.P(=O)(O)(O)O
• Title of publication: Ab initio structure determination of 3,4-diaminopyridin-1-ium dihydrogen phosphate
• Authors of publication: Armel Le Bail; Lubomir Smrcok
• Journal of publication: Powder Diffraction
• Year of publication: 2011
• Journal volume: 26
• Pages of publication: 321
• a: 16.0725 ± 0.0009 Å
• b: 7.7301 ± 0.0003 Å
• c: 14.6189 ± 0.0009 Å
• α: 90°
• β: 96.8695 ± 0.001°
• γ: 90°
• Cell volume: 1803.24 ± 0.17 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor R(I) for significantly intense reflections: 2.6801
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No