Information card for entry 2013366

Structure parameters

• Chemical name: (R)-1-Phenylethylammonium 6-amino-5-nitropyrimidine-2,4(1H,3H)-dionate (R)-1-phenylethylamine hemisolvate
• Formula: C32 H41 N11 O8
• Calculated formula: C32 H41 N11 O8
• SMILES: N1C([O-])=NC(N)=C(N(=O)=O)C1=O.N1C([O-])=NC(N)=C(N(=O)=O)C1=O.c1([C@H]([NH3+])C)ccccc1.c1([C@H]([NH3+])C)ccccc1.c1([C@H](N)C)ccccc1
• Title of publication: (<i>R</i>)-1-Phenylethylammonium 6-amino-5-nitropyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dionate (<i>R</i>)-1-phenylethylamine hemisolvate: hydrogen-bonded sheets of ions with pendent solvent molecules
• Authors of publication: Glidewell, Christopher; Low, John N.; Melguizo, Manuel; Quesada, Antonio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o240 - o243
• a: 8.8183 ± 0.0003 Å
• b: 9.6999 ± 0.0004 Å
• c: 10.4089 ± 0.0005 Å
• α: 86.787 ± 0.002°
• β: 86.377 ± 0.002°
• γ: 78.798 ± 0.003°
• Cell volume: 870.76 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes