Information card for entry 2103125

Structure parameters

• Common name: hydrogen-[(2,4-diaminopyrimidin-1-io)methyl]phosphonate monohydrate
• Chemical name: hydrogen-[(2,4-diaminopyrimidin-1-io)methyl]phosphonate monohydrate
• Formula: C5 H11 N4 O4 P
• Calculated formula: C5 H11 N4 O4 P
• SMILES: P(=O)([O-])(O)C[n+]1c(N)nc(N)cc1.O
• Title of publication: Charge density study of hydrogen-[(2,4-diaminopyrimidin-1-io)methyl]phosphonate monohydrate
• Authors of publication: Slouf, Miroslav; Holy, Antonin; Petricek, Vaclav; Cisarova, Ivana
• Journal of publication: Acta Crystallographica, Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: 519 - 529
• a: 5.8389 ± 0.0002 Å
• b: 19.3579 ± 0.0005 Å
• c: 8.0338 ± 0.0003 Å
• α: 90°
• β: 97.203 ± 0.002°
• γ: 90°
• Cell volume: 900.88 ± 0.05 ų
• Cell temperature: 105 ± 0.1 K
• Ambient diffraction temperature: 105 ± 0.1 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: 0.0741
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0235
• Weighted residual factors for all reflections included in the refinement: 0.0215
• Goodness-of-fit parameter for significantly intense reflections: 1.58
• Goodness-of-fit parameter for all reflections included in the refinement: 1.37
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No