Information card for entry 2020257

Structure parameters

• Common name: N6-benzoyladenine 3-hydroxypyridin-1-ium-2-carboxylate (1/1)
• Chemical name: <i>N</i>^6^-Benzoyladenine‒3-hydroxypyridinium-2-carboxylate (1/1)
• Formula: C18 H14 N6 O4
• Calculated formula: C18 H14 N6 O4
• SMILES: n1cnc2nc[nH]c2c1NC(=O)c1ccccc1.[O-]C(=O)c1[nH+]cccc1O
• Title of publication: Supramolecular hydrogen-bonding patterns in two cocrystals of the N(7)‒H tautomeric form of <i>N</i>^6^-benzoyladenine: <i>N</i>^6^-benzoyladenine‒3-hydroxypyridinium-2-carboxylate (1/1) and <i>N</i>^6^-benzoyladenine‒<small>DL</small>-tartaric acid (1/1)
• Authors of publication: Karthikeyan, Ammasai; Swinton Darious, Robert; Thomas Muthiah, Packianathan; Perdih, Franc
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• a: 8.3961 ± 0.0004 Å
• b: 9.8673 ± 0.0005 Å
• c: 11.068 ± 0.0007 Å
• α: 66.137 ± 0.005°
• β: 83.459 ± 0.004°
• γ: 79.546 ± 0.004°
• Cell volume: 823.81 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes