Information card for entry 1549526

Structure parameters

• Chemical name: adeninium chloride hemihydrate
• Formula: C5 H7 Cl N5 O0.5
• Calculated formula: C5 H7 Cl N5 O0.5
• SMILES: [Cl-].O.n1c2c(nc[nH]c2N)[nH+]c1
• Title of publication: Protonated nucleobases are not fully ionized in their chloride salt crystals and form metastable base pairs further stabilized by the surrounding anions
• Authors of publication: Kumar, Prashant; Cabaj, Malgorzata Katarzyna; Pazio, Aleksandra; Dominiak, Paulina Maria
• Journal of publication: IUCrJ
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 4
• a: 8.6936 ± 0.0001 Å
• b: 4.8189 ± 0.0001 Å
• c: 17.6971 ± 0.0001 Å
• α: 90°
• β: 93.526 ± 0.001°
• γ: 90°
• Cell volume: 739.992 ± 0.018 ų
• Cell temperature: 89.9 ± 0.3 K
• Ambient diffraction temperature: 89.9 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0283
• Weighted residual factors for all reflections included in the refinement: 0.0283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No