Information card for entry 2311139

Structure parameters

• Common name: Aminomethylpyrimidiniumphosphate
• Chemical name: 2-Amino-4-methylpyrimidinium dihydrogen phosphate
• Formula: C5 H10 N3 O4 P
• Calculated formula: C5 H10 N3 O4 P
• SMILES: Nc1nc(cc[nH+]1)C.P(=O)(O)(O)[O-]
• Title of publication: 2-Amino-4-methyl-pyrimidinium dihydrogen phosphate.
• Authors of publication: Thomas, Sajesh P.; Sunkari, Jyothi
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 4
• Pages of publication: o529
• a: 6.172 ± 0.0002 Å
• b: 7.5616 ± 0.0003 Å
• c: 9.9216 ± 0.0004 Å
• α: 100.562 ± 0.003°
• β: 99.821 ± 0.003°
• γ: 102.279 ± 0.004°
• Cell volume: 434.07 ± 0.03 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No