Information card for entry 2017793

Structure parameters

• Chemical name: bis(2,6-diamino-9<i>H</i>-purin-1-ium) 2-(2-carboxylatophenyl)acetate heptahydrate
• Formula: C19 H34 N12 O11
• Calculated formula: C19 H34 N12 O11
• SMILES: O.O.O.O.O.O.O.O=C([O-])c1c(cccc1)CC(=O)[O-].[nH]1cnc2c([nH+]c(nc12)N)N.[nH]1cnc2c([nH+]c(nc12)N)N
• 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: 8.928 ± 0.002 Å
• b: 31.393 ± 0.008 Å
• c: 10.091 ± 0.003 Å
• α: 90°
• β: 90.833 ± 0.005°
• γ: 90°
• Cell volume: 2828 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1215
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes