Information card for entry 2237067

Structure parameters

• Chemical name: Bis(adeninium) bis(hydrogensulfate) sulfate
• Formula: C10 H16 N10 O12 S3
• Calculated formula: C10 H16 N10 O12 S3
• SMILES: [nH]1cnc2[nH+]c[nH+]c2c1N.[nH]1cnc2[nH+]c[nH+]c2c1N.S(=O)(=O)(O)[O-].S(=O)(=O)([O-])O.S(=O)(=O)([O-])[O-]
• Title of publication: Bis(adeninium) bis(hydrogensulfate) sulfate
• Authors of publication: Guenifa, Fatiha; Bendjeddou, Lamia; Cherouana, Aouatef; Dahaoui, Slimane; Lecomte, Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3266 - o3267
• a: 26.37 ± 0.005 Å
• b: 8.97 ± 0.002 Å
• c: 20.35 ± 0.004 Å
• α: 90°
• β: 126.184 ± 0.01°
• γ: 90°
• Cell volume: 3885.2 ± 1.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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 all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes