Information card for entry 7213470

Structure parameters

• Formula: C5 H7 N2 O5 P
• Calculated formula: C5 H7 N2 O5 P
• SMILES: P(=O)(CC1NC(=O)NC(=O)C=1)(O)O
• Title of publication: Comparison of the acid‒base properties of 5- and 6-uracilmethylphosphonate (5Umpa^2-^ and 6Umpa^2-^) and some related compounds
• Authors of publication: Cristóbal F. Moreno-Luque; Eva Freisinger; Burkhard Costisella; Rolf Griesser; Justyn Ochocki; Bernhard Lippert; Helmut Sigel
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 10
• Pages of publication: 2005 - 2011
• a: 5.387 ± 0.001 Å
• b: 7.948 ± 0.002 Å
• c: 18.06 ± 0.004 Å
• α: 90°
• β: 93.36 ± 0.03°
• γ: 90°
• Cell volume: 771.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.066
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.0801
• Goodness-of-fit parameter for all reflections: 0.925
• Goodness-of-fit parameter for significantly intense reflections: 1.057
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No