Information card for entry 4507489

Structure parameters

• Chemical name: Adenine:succinic acid
• Formula: C9 H11 N5 O4
• Calculated formula: C9 H11 N5 O4
• SMILES: c1nc(c2c(n1)[nH]cn2)N.C(=O)(CCC(=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: 9.4902 ± 0.0004 Å
• b: 5.3041 ± 0.0003 Å
• c: 21.2846 ± 0.0008 Å
• α: 90°
• β: 92.398 ± 0.003°
• γ: 90°
• Cell volume: 1070.46 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0817
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No