Information card for entry 1557343

Structure parameters

• Common name: N(6),N(6)-Dimethyl-adeninium bisulfate
• Formula: C7 H11 N5 O4 S
• Calculated formula: C7 N5 O4 S
• SMILES: S(=O)(=O)(O)[O-].[nH+]1cnc2[nH]cnc2c1N(C)C
• Title of publication: Crystal Structures of N(6),N(6)-Dimethyladeninium Bisulfate and N(6)-Methyladeninium Hemisulfate Dihydrate
• Authors of publication: Dahl, Tor; Fossli, Dag; Rasmussen, Inge
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1996
• Journal volume: 50
• Pages of publication: 24 - 28
• a: 22.649 ± 0.004 Å
• b: 6.591 ± 0.0007 Å
• c: 14.471 ± 0.002 Å
• α: 90°
• β: 106.661 ± 0.013°
• γ: 90°
• Cell volume: 2069.5 ± 0.5 ų
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No