Information card for entry 2204949

Structure parameters

• Common name: [1-(hydroxyethylamino)propyl]phosphonic acid
• Chemical name: [1-(hydroxyethylammonio)propyl]phosphonate
• Formula: C5 H14 N O4 P
• Calculated formula: C5 H14 N O4 P
• SMILES: C(CC)([NH2+]CCO)P(=O)(O)[O-]
• Title of publication: [1-(Hydroxyethylammonio)propyl]phosphonate
• Authors of publication: Shivachev, Boris; Petrova, Rosica; Kossev, Krassimir; Troev, Kolio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o134 - o136
• a: 9.525 ± 0.003 Å
• b: 5.992 ± 0.003 Å
• c: 14.817 ± 0.002 Å
• α: 90°
• β: 94.77 ± 0.02°
• γ: 90°
• Cell volume: 842.7 ± 0.5 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 5
• 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: 0.0622
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes