Information card for entry 2241467

Structure parameters

• Common name: <i>N</i>^6^-benzoyladeninium nitrate
• Chemical name: <i>N</i>^6^-benzoyladeninium nitrate
• Formula: C12 H10 N6 O4
• Calculated formula: C12 H10 N6 O4
• SMILES: n1cnc2[nH+]c[nH]c2c1NC(=O)c1ccccc1.N(=O)(=O)[O-]
• Title of publication: Supramolecular hydrogen-bonding patterns in the N(9)—H protonated and N(7)—H tautomeric form of an <i>N^6^</i>-benzoyladenine salt: <i>N</i>^6^-benzoyladeninium nitrate
• Authors of publication: Karthikeyan, Ammasai; Jeeva Jasmine, Nithianantham; Thomas Muthiah, Packianathan; Perdih, Franc
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 140 - 143
• a: 12.7949 ± 0.001 Å
• b: 10.5639 ± 0.0009 Å
• c: 9.6676 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1306.71 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes