Information card for entry 2017792

Structure parameters

• Chemical name: 2,6-Diamino-9<i>H</i>-purine monohydrate
• Formula: C5 H8 N6 O
• Calculated formula: C5 H8 N6 O
• SMILES: c1[nH]c2c(c(nc(n2)N)N)n1.O
• Title of publication: 2,6-Diamino-9<i>H</i>-purine monohydrate and bis(2,6-diamino-9<i>H</i>-purin-1-ium) 2-(2-carboxylatophenyl)acetate heptahydrate: two simple structures with very complex hydrogen-bonding schemes
• Authors of publication: Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o547 - o552
• a: 6.9331 ± 0.0015 Å
• b: 7.1079 ± 0.0016 Å
• c: 7.5564 ± 0.0017 Å
• α: 99.089 ± 0.004°
• β: 98.029 ± 0.003°
• γ: 101.331 ± 0.004°
• Cell volume: 354.89 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes