Information card for entry 2204228

Structure parameters

• Common name: adenosinium 3,5-dinitrosalicylate
• Chemical name: adenosinium 3,5-dinitrosalicylate
• Formula: C17 H17 N7 O11
• Calculated formula: C17 H17 N7 O11
• SMILES: Oc1c(cc(N(=O)=O)cc1N(=O)=O)C(=O)[O-].O[C@H]1[C@@H](O[C@@H]([C@H]1O)CO)[n]1c2nc[nH+]c(N)c2nc1
• Title of publication: Adenosinium 3,5-dinitrosalicylate
• Authors of publication: Graham Smith; Urs D. Wermuth; Peter C. Healy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1573 - o1576
• a: 15.297 ± 0.002 Å
• b: 8.8543 ± 0.0014 Å
• c: 7.2805 ± 0.0008 Å
• α: 90°
• β: 92.321 ± 0.01°
• γ: 90°
• Cell volume: 985.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes