Information card for entry 4501789

Structure parameters

• Common name: 3-(N9-adeninyl)propanoic acid.HNO3
• Chemical name: 6-amino-9-(2-carboxyethyl)-9H-purin-1-ium nitrate
• Formula: C8 H10 N6 O5
• Calculated formula: C8 H10 N6 O5
• SMILES: c1[nH]c(c2c(n1)[n+](cn2)CCC(=O)O)N.N(=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: 19.2331 ± 0.0014 Å
• b: 7.8223 ± 0.0006 Å
• c: 14.476 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2177.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No