Information card for entry 4507491

Structure parameters

• Chemical name: Adenine:maleic acid
• Formula: C9 H9 N5 O4
• Calculated formula: C9 H9 N5 O4
• SMILES: c1nc(c2c([nH]1)nc[nH+]2)N.C(=O)(/C=C\C(=O)O)[O-]
• Title of publication: Supramolecular Behavior of Adenine with Succinic, Fumaric, and Maleic Acids: Tautomerism, Cocrystallization, Salt Formation, and Solvation
• Authors of publication: Thompson, Laura J.; Elias, Norhanida; Male, Louise; Tremayne, Maryjane
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 1464
• a: 3.61 ± 0.003 Å
• b: 13.323 ± 0.011 Å
• c: 22.187 ± 0.019 Å
• α: 90°
• β: 92.258 ± 0.007°
• γ: 90°
• Cell volume: 1066.3 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0582
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No