Information card for entry 2011942

Structure parameters

• Common name: Hydronium-5-amino-uracil-6-sulphonate hydrate
• Formula: C4 H9 N3 O7 S
• Calculated formula: C4 H9 N3 O7 S
• SMILES: S(=O)(=O)([O-])C1NC(=O)NC(=O)C=1N.[OH3+].O
• Title of publication: Oxonium 5-aminouracil-6-sulfonate hydrate
• Authors of publication: Mazumder, G.; De, M.; Mazumder, S.K.; Mukhopadhyay, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 562 - 563
• a: 10.579 ± 0.002 Å
• b: 12.104 ± 0.002 Å
• c: 7.003 ± 0.002 Å
• α: 90°
• β: 102.26 ± 0.03°
• γ: 90°
• Cell volume: 876.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0532
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes