Information card for entry 2223265

Structure parameters

• Chemical name: Adeninium 3-carboxyanilinium bis(perchlorate) trihydrate
• Formula: C12 H20 Cl2 N6 O13
• Calculated formula: C12 H20 Cl2 N6 O13
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O=C(O)c1cc([NH3+])ccc1.O.O.n1c2[nH]cnc2c([nH+]c1)N
• Title of publication: Adeninium 3-carboxyanilinium bis(perchlorate) trihydrate
• Authors of publication: Bendjeddou, Lamia; Cherouana, Aouatef; Hadjadj, Nasreddine; Dahaoui, Slimane; Lecomte, Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2303 - o2304
• a: 8.9561 ± 0.0001 Å
• b: 10.5563 ± 0.0002 Å
• c: 11.7362 ± 0.0002 Å
• α: 71.431 ± 0.007°
• β: 85.8 ± 0.005°
• γ: 78.192 ± 0.004°
• Cell volume: 1029.52 ± 0.05 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes