Information card for entry 7226458

Structure parameters

• Common name: [ADE+][SSA-]H2O
• Chemical name: Adeninium sulfosalicylate monohydrate
• Formula: C12 H13 N5 O7 S
• Calculated formula: C12 H13 N5 O7 S
• SMILES: S(=O)(=O)(c1cc(c(cc1)O)C(=O)O)[O-].[nH]1cnc2[nH+]cnc2c1N.O
• Title of publication: Testing the limits of synthon engineering: salts of salicylic and sulfosalicylic acid with nucleobases and derivatives
• Authors of publication: de Vries, Elise J. C.; Kantengwa, Sylvia; Ayamine, Alban; Báthori, Nikoletta B.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 39
• Pages of publication: 7573
• a: 6.7311 ± 0.0013 Å
• b: 10.314 ± 0.002 Å
• c: 10.743 ± 0.002 Å
• α: 85.32 ± 0.03°
• β: 85.11 ± 0.03°
• γ: 86.41 ± 0.03°
• Cell volume: 739.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No