Information card for entry 4501791

Structure parameters

• Common name: 3-(N9-adeninyl)propanoic acid.HClO4
• Chemical name: 6-amino-9-(2-carboxyethyl)-9H-purin-1-ium perchlorate
• Formula: C8 H14 Cl N5 O8
• Calculated formula: C8 H14 Cl N5 O8
• SMILES: c1[nH]c(c2c(n1)[n+](cn2)CCC(=O)O)N.O.[O-]Cl(=O)(=O)=O.O
• Title of publication: Contrasting Crystallographic Signatures of 9-Carboxypropyl Adeninium Cation: Adenine Dimerization vs Carboxylic Group Interaction
• Authors of publication: Kumar, Jitendra; Awasthi, Shubhra; Verma, Sandeep
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 3555
• a: 8.354 ± 0.0017 Å
• b: 14.328 ± 0.003 Å
• c: 11.878 ± 0.002 Å
• α: 90°
• β: 99.565 ± 0.003°
• γ: 90°
• Cell volume: 1402 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No