Information card for entry 4507492

Structure parameters

• Chemical name: Adenine:maleic acid:methanol
• Formula: C9.5 H11 N5 O4.5
• Calculated formula: C9.5 H11 N5 O4.5
• SMILES: c1[nH]c(c2c(n1)[nH+]cn2)N.C(=O)(/C=C\C(=O)O)[O-].CO
• 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: 5.2815 ± 0.0001 Å
• b: 10.0506 ± 0.0002 Å
• c: 22.0125 ± 0.0004 Å
• α: 78.191 ± 0.001°
• β: 85.16 ± 0.001°
• γ: 80.017 ± 0.001°
• Cell volume: 1124.98 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No