Information card for entry 7151259

Structure parameters

• Common name: adeninediium dichloride
• Chemical name: adeninediium dichloride
• Formula: C5 H7 Cl2 N5
• Calculated formula: C5 H7 Cl2 N5
• SMILES: c1nc2[nH+]c[nH]c2c([nH+]1)N.[Cl-].[Cl-]
• Title of publication: Syntheses, pi-stacking interactions and base-pairings of uracil pyridinium salts and uracilyl betaines with nucleobases.
• Authors of publication: Schmidt, Andreas; Lindner, Anika; Nieger, Martin; Ruiz-Delgado, Maria del Carmen; Ramirez, Francisco Javier
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 16
• Pages of publication: 3056 - 3066
• a: 13.4485 ± 0.0012 Å
• b: 6.4673 ± 0.0006 Å
• c: 9.3711 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 815.06 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No