Information card for entry 2203574

Structure parameters

• Chemical name: Adeninium perchlorate adenine dihydrate
• Formula: C10 H15 Cl N10 O6
• Calculated formula: C10 H15 Cl N10 O6
• SMILES: [nH+]1cnc2c(c1N)nc[nH]2.n1cnc2c(c1N)nc[nH]2.Cl(=O)(=O)(=O)[O-].O.O
• Title of publication: Adeninium perchlorate adenine dihydrate
• Authors of publication: Zeleňák, Vladimír; Vargová, Zuzana; Císařová, Ivana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o742 - o744
• a: 7.775 ± 0.0002 Å
• b: 20.118 ± 0.0005 Å
• c: 10.59 ± 0.0003 Å
• α: 90°
• β: 103.888 ± 0.0015°
• γ: 90°
• Cell volume: 1608.04 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes