Information card for entry 1558604

Structure parameters

• Common name: N(6),N(6)-Dimethyladeninium Hemisulfate Hydrate
• Formula: C14 H24 N10 O6 S
• Calculated formula: C14 N10 O6 S
• SMILES: S(=O)(=O)([O-])[O-].n1cnc2[nH+]cnc2c1N(C)C.n1cnc2[nH+]cnc2c1N(C)C.O.O
• Title of publication: Crystal Structure of N(6),N(6)-Dimethyladeninium Hemisulfate Hydrate. The Tautomerism of N(6)-Substituted Adeninium Ions Elucidated by Molecular-Packing Analysis
• Authors of publication: Dahl, Tor
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1993
• Journal volume: 47
• Pages of publication: 38 - 42
• a: 7.003 ± 0.003 Å
• b: 41.213 ± 0.011 Å
• c: 7.062 ± 0.002 Å
• α: 90°
• β: 101.47 ± 0.03°
• γ: 90°
• Cell volume: 1997.5 ± 1.2 ų
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No