Information card for entry 1508526

Structure parameters

• Formula: C3 H7 O5 P
• Calculated formula: C3 H7 O5 P
• SMILES: P(=O)(O)(O)CCC(=O)O
• Title of publication: Investigating Hydrogen-Bonded Phosphonic Acids with Proton Ultrafast MAS NMR and DFT Calculations
• Authors of publication: Blanchard, John W.; Groy, Thomas L.; Yarger, Jeffery L.; Holland, Gregory P.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2012
• Journal volume: 116
• Journal issue: 35
• Pages of publication: 18824
• a: 5.77 ± 0.0005 Å
• b: 5.3158 ± 0.0005 Å
• c: 20.0297 ± 0.0017 Å
• α: 90°
• β: 94.956 ± 0.001°
• γ: 90°
• Cell volume: 612.06 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No